Molecule

ID:71230

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅ClIN₅O
Molecular Mass
443.66997
Exact Mass
443.00098581
Charge
0
InChI
InChI=1S/C15H15ClIN5O/c1-7-4-19-10(8(2)12(7)23-3)6-22-5-9(17)11-13(16)20-15(18)21-14(11)22/h4-5H,6H2,1-3H3,(H2,18,20,21)
InChIKey
CEZDADICECYSPS-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cnc(c1C)Cn1cc(c2c1nc(N)nc2Cl)I
Isomeric Smiles
c1(nc2c(c(n1)Cl)c(cn2Cc1c(c(c(cn1)C)OC)C)I)N
Calculated Properties
JChem
Acid pKa
16.135798
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5111802
LogD (pH = 7.4)
3.5728087
Log P
3.800106
Molar Refractivity
101.0122
Polarizability
37.88321
Polar Surface Area
78.85
Rotatable Bonds
3
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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