Molecule

ID:68013

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂
Molecular Mass
147.1308
Exact Mass
147.03202841
Charge
0
InChI
InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H
InChIKey
JOUOQPWPDONKKS-UHFFFAOYSA-N
Canonic Smiles
C#Cc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
C(#C)c1cc(ccc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0640652
LogD (pH = 7.4)
2.0640652
Log P
2.0640652
Molar Refractivity
37.5508
Polarizability
14.770607
Polar Surface Area
43.14
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