Molecule

ID:29835

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃
Molecular Mass
169.18268
Exact Mass
169.06399724
Charge
0
InChI
InChI=1S/C10H7N3/c11-7-8-1-3-9(4-2-8)10-5-6-12-13-10/h1-6H,(H,12,13)
InChIKey
KBVIWLGAVURNLR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)c1n[nH]cc1
Isomeric Smiles
C(#N)c1ccc(cc1)c1n[nH]cc1
Calculated Properties
JChem
Acid pKa
14.798694
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1664367
LogD (pH = 7.4)
2.1665995
Log P
2.1666017
Molar Refractivity
50.2312
Polarizability
19.950846
Polar Surface Area
52.47
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