Molecule

ID:33525

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClN₃O₃
Molecular Mass
331.75366
Exact Mass
331.072369
Charge
0
InChI
InChI=1S/C16H14ClN3O3/c1-10-2-7-13(22-10)9-18-16(21)12-5-3-11(4-6-12)15-19-14(8-17)23-20-15/h2-7H,8-9H2,1H3,(H,18,21)
InChIKey
MQOOQOXBXMRQQA-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)c1ccc(cc1)C(=O)NCc1ccc(o1)C
Isomeric Smiles
n1c(noc1CCl)c1ccc(C(=O)NCc2oc(cc2)C)cc1
Calculated Properties
JChem
Acid pKa
14.078995
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8853812
LogD (pH = 7.4)
2.8853812
Log P
2.8853812
Molar Refractivity
97.4074
Polarizability
32.340763
Polar Surface Area
81.16
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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