Molecule

ID:90751

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂
Molecular Mass
147.1308
Exact Mass
147.03202841
Charge
0
InChI
InChI=1S/C8H5NO2/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3,5,11H
InChIKey
ZEZNTASFXDNPHK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1O)C#N
Isomeric Smiles
N#Cc1c(c(ccc1)C=O)O
Calculated Properties
JChem
Acid pKa
7.041145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8760743
LogD (pH = 7.4)
1.3805121
Log P
1.8882791
Molar Refractivity
40.3445
Polarizability
14.674862
Polar Surface Area
61.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation