Molecule

ID:12639

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₂
Molecular Mass
173.16808
Exact Mass
173.04767847
Charge
0
InChI
InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)
InChIKey
VXGYRCVTBHVXMZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)cccn2
Isomeric Smiles
c1(ccc2c(c1)cccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.809752
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.01340883
LogD (pH = 7.4)
-1.4944446
Log P
0.7475739
Molar Refractivity
47.2355
Polarizability
19.268656
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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