Molecule

ID:4832

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆ClN₃O₂
Molecular Mass
329.78084
Exact Mass
329.09310445
Charge
0
InChI
InChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-
InChIKey
FIRPCWHHIWFKCD-GHXNOFRVSA-N
Canonic Smiles
CNC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cc(Cl)cc2
Isomeric Smiles
CNC(=O)c1c(C)c([nH]c1C)/C=C\1/c2cc(Cl)ccc2NC1=O
Calculated Properties
JChem
Acid pKa
11.264593
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.6564581
LogD (pH = 7.4)
2.6564028
Log P
2.656459
Molar Refractivity
93.3384
Polarizability
33.609726
Polar Surface Area
73.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.67
LOG S
-4.18
Solubility (Water)
2.20e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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