Molecule

ID:48599

General Information
Structure
Molecular Formula
C₁₄H₁₇ClN₆
Molecular Mass
304.77798
Exact Mass
304.12032225
Charge
0
InChI
InChI=1S/C14H17ClN6/c15-12-17-13(16)19-14(18-12)21-8-6-20(7-9-21)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,16,17,18,19)
InChIKey
YXWDZUNQSRAHCX-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
Acid pKa
15.517613
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1289642
LogD (pH = 7.4)
2.6975174
Log P
2.972565
Molar Refractivity
87.7039
Polarizability
31.540668
Polar Surface Area
71.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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