Molecule

ID:58102

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c1-2-7(10-5-1)6-3-4-8-9-6/h1-5H,(H,8,9)
InChIKey
XHTWJTDNZKWQON-UHFFFAOYSA-N
Canonic Smiles
[nH]1ccc(n1)c1ccco1
Isomeric Smiles
[nH]1ccc(n1)c1ccco1
Calculated Properties
JChem
Acid pKa
14.057949
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3707412
LogD (pH = 7.4)
1.3707514
Log P
1.3707521
Molar Refractivity
36.9005
Polarizability
14.963969
Polar Surface Area
41.82
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