Molecule

ID:33523

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₃O₃
Molecular Mass
335.78542
Exact Mass
335.10366913
Charge
0
InChI
InChI=1S/C16H18ClN3O3/c1-10-8-20(9-11(2)22-10)16(21)13-5-3-12(4-6-13)15-18-14(7-17)23-19-15/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
InChIKey
KGBJFFJRVIQYJU-PHIMTYICSA-N
Canonic Smiles
ClCc1onc(n1)c1ccc(cc1)C(=O)N1C[C@H](C)O[C@@H](C1)C
Isomeric Smiles
N1(C(=O)c2ccc(c3nc(on3)CCl)cc2)C[C@@H](O[C@@H](C1)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7114027
LogD (pH = 7.4)
2.7114036
Log P
2.7114036
Molar Refractivity
98.063
Polarizability
33.283836
Polar Surface Area
68.46
Rotatable Bonds
3
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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