Molecule

ID:61104

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClN₅O₂
Molecular Mass
371.82082
Exact Mass
371.11490252
Charge
0
InChI
InChI=1S/C18H18ClN5O2/c1-4-26-17(25)14-11-20-18-21-16(12-5-7-13(19)8-6-12)22-24(18)15(14)9-10-23(2)3/h5-11H,4H2,1-3H3/b10-9+
InChIKey
YFWDFWUIUPMBAG-MDZDMXLPSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1/C=C/N(C)C)nc(n2)c1ccc(cc1)Cl
Isomeric Smiles
n12c(nc(n1)c1ccc(cc1)Cl)ncc(c2/C=C/N(C)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.6242514
LogD (pH = 7.4)
3.8867729
Log P
3.9956532
Molar Refractivity
123.863
Polarizability
38.281013
Polar Surface Area
72.62
Rotatable Bonds
6
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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