Molecule

ID:44148

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-6(9-10)7-3-2-4-8-5-7/h2-5,10H,1H3/b9-6+
InChIKey
MSRXORUOQNNOKN-RMKNXTFCSA-N
Canonic Smiles
O/N=C(/c1cccnc1)\C
Isomeric Smiles
C(=N\O)(/c1cnccc1)\C
Calculated Properties
JChem
Acid pKa
10.069054
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30117208
LogD (pH = 7.4)
0.32144353
Log P
0.32270068
Molar Refractivity
38.1256
Polarizability
14.518617
Polar Surface Area
45.48
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