Molecule

ID:84560

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₄O
Molecular Mass
248.66836
Exact Mass
248.04648861
Charge
0
InChI
InChI=1S/C11H9ClN4O/c12-10-5-6-11(16-14-10)15-13-7-8-1-3-9(17)4-2-8/h1-7,17H,(H,15,16)
InChIKey
KTWNFYNMABEGMN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)/C=N/Nc1ccc(nn1)Cl
Isomeric Smiles
n1c(ccc(n1)Cl)N/N=C/c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.115531
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.7105467
LogD (pH = 7.4)
2.7080014
Log P
2.7182844
Molar Refractivity
70.2466
Polarizability
24.409208
Polar Surface Area
70.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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