Molecule

ID:113058

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂O
Molecular Mass
284.74022
Exact Mass
284.07164073
Charge
0
InChI
InChI=1S/C16H13ClN2O/c1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChIKey
SATGIBNNISQKBG-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ccc(cc2C(=NC1C)c1ccccc1)Cl
Isomeric Smiles
N1=C(c2c(NC(=O)C1C)ccc(c2)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.201143
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7802286
LogD (pH = 7.4)
3.7807713
Log P
3.7807848
Molar Refractivity
81.1899
Polarizability
30.318655
Polar Surface Area
41.46
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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