Molecule

ID:57545

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClNO₃
Molecular Mass
305.75614
Exact Mass
305.08187106
Charge
0
InChI
InChI=1S/C16H16ClNO3/c1-16(2,3)11-5-4-6-12(8-11)21-14-13(17)7-10(9-18-14)15(19)20/h4-9H,1-3H3,(H,19,20)
InChIKey
SHVUXQSRFXJHTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c(c1)Cl)Oc1cccc(c1)C(C)(C)C
Isomeric Smiles
c1(C(=O)O)cc(c(nc1)Oc1cc(C(C)(C)C)ccc1)Cl
Calculated Properties
JChem
Acid pKa
3.7388794
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.895748
LogD (pH = 7.4)
1.367608
Log P
4.657002
Molar Refractivity
81.1823
Polarizability
31.30006
Polar Surface Area
59.42
Rotatable Bonds
4
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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