Molecule

ID:10869

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClN₅O₂
Molecular Mass
317.73038
Exact Mass
317.06795233
Charge
0
InChI
InChI=1S/C14H12ClN5O2/c15-12-18-13(16-8-11-2-1-7-22-11)20-14(19-12)17-9-3-5-10(21)6-4-9/h1-7,21H,8H2,(H2,16,17,18,19,20)
InChIKey
KUCPQPDPLGDNEI-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Nc1nc(NCc2ccco2)nc(n1)Cl
Isomeric Smiles
c1(nc(nc(n1)Cl)NCc1ccco1)Nc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
10.222058
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.5155504
LogD (pH = 7.4)
3.5150604
Log P
3.5157127
Molar Refractivity
85.5766
Polarizability
30.506239
Polar Surface Area
96.1
Rotatable Bonds
5
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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