Molecule

ID:61240

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClN₅O₂
Molecular Mass
335.78872
Exact Mass
335.11490252
Charge
0
InChI
InChI=1S/C15H18ClN5O2/c1-8-5-9(2)19-15(18-8)21-14(17)20-12-7-10(22-3)6-11(16)13(12)23-4/h5-7H,1-4H3,(H3,17,18,19,20,21)
InChIKey
JQPWILQMTWJJBR-UHFFFAOYSA-N
Canonic Smiles
COc1c(NC(=N)Nc2nc(C)cc(n2)C)cc(cc1Cl)OC
Isomeric Smiles
c1c(nc(nc1C)NC(=N)Nc1cc(cc(c1OC)Cl)OC)C
Calculated Properties
JChem
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
2.2887998
LogD (pH = 7.4)
2.435795
Log P
2.4380348
Molar Refractivity
102.0493
Polarizability
33.4832
Polar Surface Area
92.15
Rotatable Bonds
4
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
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References
Bioactivity
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