Molecule
ID:85567
General Information
Molecular Formula
C₁₆H₁₇Cl₂NO₂
Molecular Mass
326.21768
Exact Mass
325.06363415
Charge
0
InChI
InChI=1S/C16H17Cl2NO2/c1-8(2)10-6-5-7-11(9(3)4)14(10)19-15(20)12(17)13(18)16(19)21/h5-9H,1-4H3
InChIKey
XXWBDWNQAPHDTN-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccc(c1N1C(=O)C(=C(C1=O)Cl)Cl)C(C)C)C
Isomeric Smiles
N1(c2c(cccc2C(C)C)C(C)C)C(=O)C(=C(C1=O)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.513654
LogD (pH = 7.4)
4.5136547
Log P
4.5136547
Molar Refractivity
85.9899
Polarizability
32.606693
Polar Surface Area
37.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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