Molecule

ID:3796

General Information
Structure
MolImage
Molecular Formula
C₈H₆O
Molecular Mass
118.13264
Exact Mass
118.04186481
Charge
0
InChI
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChIKey
IANQTJSKSUMEQM-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)occ2
Isomeric Smiles
o1ccc2c1cccc2
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.1323693
LogD (pH = 7.4)
2.1323693
Log P
2.1323693
Molar Refractivity
34.8991
Polarizability
14.769103
Polar Surface Area
13.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.75
LOG S
-2.16
Solubility (Water)
8.15e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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