Molecule

ID:41532

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₅
Molecular Mass
287.74746
Exact Mass
287.09377315
Charge
0
InChI
InChI=1S/C14H14ClN5/c1-8-12(7-10-3-5-11(15)6-4-10)9(2)20-14(17-8)18-13(16)19-20/h3-6H,7H2,1-2H3,(H2,16,19)
InChIKey
VFECTZAACOCVFK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cc1c(C)nc2n(c1C)nc(n2)N
Isomeric Smiles
c12n(c(c(c(n2)C)Cc2ccc(Cl)cc2)C)nc(n1)N
Calculated Properties
JChem
Acid pKa
14.861876
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0891452
LogD (pH = 7.4)
3.0891824
Log P
3.0891829
Molar Refractivity
92.5345
Polarizability
29.410406
Polar Surface Area
69.1
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