Molecule

ID:77075

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O
Molecular Mass
235.6696
Exact Mass
235.05123964
Charge
0
InChI
InChI=1S/C11H10ClN3O/c1-6-4-10(16)7(5-8(6)12)9-2-3-14-11(13)15-9/h2-5,16H,1H3,(H2,13,14,15)
InChIKey
KXTVFBAUIPWOPB-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1cc(Cl)c(cc1O)C
Isomeric Smiles
n1c(nccc1c1cc(c(cc1O)C)Cl)N
Calculated Properties
JChem
Acid pKa
8.22997
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.738653
LogD (pH = 7.4)
2.6869988
Log P
2.746572
Molar Refractivity
63.9598
Polarizability
24.853731
Polar Surface Area
72.03
Rotatable Bonds
1
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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