Molecule

ID:130600

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c1-2-10-7-4-9-8(3-6(1)7)11-5-12-9/h1-4,10H,5H2
InChIKey
HXCHORPNRVSDCD-UHFFFAOYSA-N
Canonic Smiles
C1Oc2c(O1)cc1c(c2)[nH]cc1
Isomeric Smiles
c1c[nH]c2c1cc1c(c2)OCO1
Calculated Properties
JChem
Acid pKa
16.610498
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6952413
LogD (pH = 7.4)
1.6952413
Log P
1.6952413
Molar Refractivity
42.9114
Polarizability
17.99307
Polar Surface Area
34.25
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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