Mrv1652304272018462D
11 11 0 0 0 0 999 V2000
-2.0625 -2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 11 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
9 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033970
> <DATABASE_NAME>
hmdb
> <SMILES>
CCOC1=CC=C(C=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3
> <INCHI_KEY>
JRHHJNMASOIRDS-UHFFFAOYSA-N
> <FORMULA>
C9H10O2
> <MOLECULAR_WEIGHT>
150.1745
> <EXACT_MASS>
150.068079564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.17695645572453
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-ethoxybenzaldehyde
> <ALOGPS_LOGP>
2.18
> <JCHEM_LOGP>
1.8848848496666664
> <ALOGPS_LOGS>
-2.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.849469943890901
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
43.85380000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.39e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde, 4-ethoxy-
> <JCHEM_VEBER_RULE>
1
$$$$