Molecule

ID:1581

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂
Molecular Mass
149.14668
Exact Mass
149.04767847
Charge
0
InChI
InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
InChIKey
SGNZYJXNUURYCH-UHFFFAOYSA-N
Canonic Smiles
Oc1cc2[nH]ccc2cc1O
Isomeric Smiles
Oc1cc2cc[nH]c2cc1O
Calculated Properties
JChem
Acid pKa
8.71739
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.4646158
LogD (pH = 7.4)
1.4446019
Log P
1.4648771
Molar Refractivity
41.1063
Polarizability
16.738522
Polar Surface Area
56.25
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.11
LOG S
-1.41
Solubility (Water)
5.78e+00 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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