Molecule

ID:133838

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClN₇O
Molecular Mass
311.77062
Exact Mass
311.12613591
Charge
0
InChI
InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
InChIKey
RQQJJXVETXFINY-UHFFFAOYSA-N
Canonic Smiles
NC(=NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1)N
Isomeric Smiles
C1CCCN(CC1)c1c(nc(c(n1)N)C(=O)N=C(N)N)Cl
Calculated Properties
JChem
Acid pKa
16.81158
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
1.3387114
LogD (pH = 7.4)
1.3414998
Log P
1.3415354
Molar Refractivity
83.1596
Polarizability
29.935312
Polar Surface Area
136.51
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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