Molecule

ID:115762

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃
Molecular Mass
173.21444
Exact Mass
173.09529737
Charge
0
InChI
InChI=1S/C10H11N3/c1-7(6-11)10-12-8-4-2-3-5-9(8)13-10/h2-5H,1,6,11H2,(H,12,13)
InChIKey
JGMPQFICHFUWSK-UHFFFAOYSA-N
Canonic Smiles
NCC(=C)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C(=C)CN
Calculated Properties
JChem
Acid pKa
11.508588
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6983211
LogD (pH = 7.4)
-0.37735426
Log P
1.2854927
Molar Refractivity
51.8462
Polarizability
21.60705
Polar Surface Area
54.7
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