Molecule

ID:60845

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₅O
Molecular Mass
265.69888
Exact Mass
265.07303771
Charge
0
InChI
InChI=1S/C11H12ClN5O/c1-18-8-4-2-3-7(5-8)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)
InChIKey
UTZXLUFZQFPMMN-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Nc1nc(N)nc(n1)CCl
Isomeric Smiles
c1(nc(nc(n1)CCl)N)Nc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
12.291251
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.4576986
LogD (pH = 7.4)
2.4626262
Log P
2.462695
Molar Refractivity
71.441
Polarizability
25.760391
Polar Surface Area
85.95
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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