Molecule

ID:78022

General Information
Structure
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5H2,(H,11,12)
InChIKey
RSGBXCFAYHOKQZ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)C(=O)O
Isomeric Smiles
OC(=O)c1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
4.0656276
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.12005892
LogD (pH = 7.4)
-1.793701
Log P
1.3265259
Molar Refractivity
43.6011
Polarizability
16.189585
Polar Surface Area
61.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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