Molecule

ID:126913

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClN₄
Molecular Mass
312.79668
Exact Mass
312.11417424
Charge
0
InChI
InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
InChIKey
JNNOSTQEZICQQP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)N=C(N1CCNCC1)c1c(N2)cccc1
Isomeric Smiles
Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1
Calculated Properties
JChem
Acid pKa
15.900137
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.02458695
LogD (pH = 7.4)
1.5816934
Log P
3.017193
Molar Refractivity
92.0618
Polarizability
34.018467
Polar Surface Area
39.66
Rotatable Bonds
0
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
References
Bioactivity
Navigation