Molecule

ID:38658

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆ClNO₄
Molecular Mass
345.77694
Exact Mass
345.07678568
Charge
0
InChI
InChI=1S/C18H16ClNO4/c19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKey
NICWPULFDZCIBU-INIZCTEOSA-N
Canonic Smiles
ClC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
Calculated Properties
JChem
Acid pKa
3.7495446
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6020609
LogD (pH = 7.4)
0.06816906
Log P
3.352999
Molar Refractivity
89.1718
Polarizability
35.82223
Polar Surface Area
75.63
Rotatable Bonds
6
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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