Molecule

ID:55080

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄Cl₂N₂O
Molecular Mass
333.21186
Exact Mass
332.04831844
Charge
0
InChI
InChI=1S/C17H13ClN2O.ClH/c1-10-3-4-13-14(17(18)21)9-15(20-16(13)11(10)2)12-5-7-19-8-6-12;/h3-9H,1-2H3;1H
InChIKey
GVZODCUYWUTWHN-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc(nc2c1ccc(c2C)C)c1ccncc1.Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)C)C(=O)Cl)c1ccncc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.143339
LogD (pH = 7.4)
4.1637907
Log P
4.164059
Molar Refractivity
83.7837
Polarizability
34.311928
Polar Surface Area
42.85
Rotatable Bonds
2
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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