Molecule

ID:80196

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₅O₂
Molecular Mass
311.76732
Exact Mass
311.11490252
Charge
0
InChI
InChI=1S/C13H18ClN5O2/c1-8(14)7-18-5-4-6-19-9-10(15-12(18)19)16(2)13(21)17(3)11(9)20/h8H,4-7H2,1-3H3
InChIKey
MUYLFHUEKBSMBP-UHFFFAOYSA-N
Canonic Smiles
CC(CN1CCCn2c1nc1c2c(=O)n(c(=O)n1C)C)Cl
Isomeric Smiles
n1c2N(CC(Cl)C)CCCn2c2c1n(c(=O)n(c2=O)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2161477
LogD (pH = 7.4)
1.2161479
Log P
1.2161479
Molar Refractivity
80.3916
Polarizability
29.334352
Polar Surface Area
61.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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