Molecule

ID:34204

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄O₂
Molecular Mass
228.20682
Exact Mass
228.06472552
Charge
0
InChI
InChI=1S/C11H8N4O2/c1-8-13-4-5-14(8)11-3-2-10(15(16)17)6-9(11)7-12/h2-6H,1H3
InChIKey
UYCFIEBHYMQPLI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1n1ccnc1C)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])n1c(ncc1)C)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.21777397
LogD (pH = 7.4)
1.17506
Log P
1.3123
Molar Refractivity
71.4934
Polarizability
22.894144
Polar Surface Area
87.43
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