Molecule

ID:105641

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅ClN₄O₂
Molecular Mass
330.7689
Exact Mass
330.08835342
Charge
0
InChI
InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-13-14(19)20(2)16(23)21(3)15(13)22/h4-9H,1-3H3
InChIKey
MHYRUZOJQQLLQS-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)/C=C/c1nc2c(n1C)n(C)c(=O)n(c2=O)C
Isomeric Smiles
Cn1c(=O)n(C)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)c1=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5841928
LogD (pH = 7.4)
2.5842774
Log P
2.5842786
Molar Refractivity
88.1832
Polarizability
32.837006
Polar Surface Area
58.44
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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