Molecule

ID:116487

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₇ClN₂O₄
Molecular Mass
396.82368
Exact Mass
396.08768471
Charge
0
InChI
InChI=1S/C21H17ClN2O4/c1-27-16-7-8-17(28-2)18-15(16)11-12(19(22)23-18)9-10-24-20(25)13-5-3-4-6-14(13)21(24)26/h3-8,11H,9-10H2,1-2H3
InChIKey
AMRWWCOJSFCHKD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1cc(CCN1C(=O)c3c(C1=O)cccc3)c(n2)Cl)OC
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)CCc1c(nc2c(c1)c(ccc2OC)OC)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.5967672
LogD (pH = 7.4)
3.5967674
Log P
3.5967674
Molar Refractivity
106.2929
Polarizability
40.996937
Polar Surface Area
68.73
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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