Molecule

ID:55937

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₂
Molecular Mass
173.16808
Exact Mass
173.04767847
Charge
0
InChI
InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
InChIKey
VQMSRUREDGBWKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc2c1cccc2
Isomeric Smiles
c1(C(=O)O)c2c(ncc1)cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-1.57
LogD (pH = 5.5)
-0.14
Log P
1.65
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.58
Polar Surface Area
50.19
Polarizability
17.02
Molar Refractivity
47.24
LOG S
-2.11
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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