Molecule

ID:53643

General Information
Structure
Molecular Formula
C₈H₅NO₃
Molecular Mass
163.1302
Exact Mass
163.02694303
Charge
0
InChI
InChI=1S/C8H5NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11)/b6-4-
InChIKey
ZQEYJNCEFQYAPJ-XQRVVYSFSA-N
Canonic Smiles
N#C/C(=C/c1ccco1)/C(=O)O
Isomeric Smiles
C(=C\c1occc1)(\C(=O)O)/C#N
Calculated Properties
JChem
Acid pKa
1.8072879
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2943373
LogD (pH = 7.4)
-2.517539
Log P
1.0081915
Molar Refractivity
40.5044
Polarizability
14.839234
Polar Surface Area
74.23
Rotatable Bonds
2
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