Mrv1652311211718432D
21 23 0 0 0 0 999 V2000
-0.2676 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6966 1.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 -1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4110 3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 2.6214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4110 1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
1 3 1 0 0 0 0
2 5 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
3 6 2 0 0 0 0
10 3 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
5 11 2 0 0 0 0
15 5 1 0 0 0 0
16 17 1 0 0 0 0
19 20 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
2 4 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0240245
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1CCN(CC1)C(CC1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2/c1-20-12-14-21(15-13-20)19(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3
> <INCHI_KEY>
NXTSFMFOSFAEGA-UHFFFAOYSA-N
> <FORMULA>
C19H24N2
> <MOLECULAR_WEIGHT>
280.415
> <EXACT_MASS>
280.193948781
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
33.02062208068752
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(1,2-diphenylethyl)-4-methylpiperazine
> <ALOGPS_LOGP>
3.74
> <JCHEM_LOGP>
3.834663554333333
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.667842676324408
> <JCHEM_POLAR_SURFACE_AREA>
6.48
> <JCHEM_REFRACTIVITY>
89.68860000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2-diphenylethyl)-4-methylpiperazine
> <JCHEM_VEBER_RULE>
1
$$$$