Molecule

ID:17624

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2,(H,13,14)
InChIKey
FHGVBMUGKDNVNB-UHFFFAOYSA-N
Canonic Smiles
C1CNC(C1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C1NCCC1
Calculated Properties
JChem
Acid pKa
11.408891
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6150115
LogD (pH = 7.4)
-0.32266426
Log P
1.5087731
Molar Refractivity
54.8298
Polarizability
22.85728
Polar Surface Area
40.71
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