Mrv1533007131517152D
8 7 0 0 0 0 999 V2000
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
M CHG 1 6 1
M END
> <DATABASE_ID>
HMDB0304426
> <DATABASE_NAME>
hmdb
> <SMILES>
[NH3+]CCCCCNO
> <INCHI_IDENTIFIER>
InChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2/p+1
> <INCHI_KEY>
LXKZVBUBAAGCLE-UHFFFAOYSA-O
> <FORMULA>
C5H15N2O
> <MOLECULAR_WEIGHT>
119.187
> <EXACT_MASS>
119.117889531
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
14.339951695921279
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-(5-azaniumylpentyl)hydroxylamine
> <ALOGPS_LOGP>
-2.23
> <JCHEM_LOGP>
-0.291913047666667
> <ALOGPS_LOGS>
-0.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.107060278385507
> <JCHEM_PKA_STRONGEST_BASIC>
10.205476029982146
> <JCHEM_POLAR_SURFACE_AREA>
59.900000000000006
> <JCHEM_REFRACTIVITY>
55.5298
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.84e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(5-ammoniopentyl)hydroxylamine
> <JCHEM_VEBER_RULE>
0
$$$$