Molecule

ID:38959

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClNO₅
Molecular Mass
315.74942
Exact Mass
315.08735036
Charge
0
InChI
InChI=1S/C14H18ClNO5/c1-14(2,3)21-13(20)16-10(12(18)19)7-8-4-5-11(17)9(15)6-8/h4-6,10,17H,7H2,1-3H3,(H,16,20)(H,18,19)/t10-/m0/s1
InChIKey
ZEMKCIHCRJIZOO-JTQLQIEISA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)Cl)O
Isomeric Smiles
c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)Cl)O
Calculated Properties
JChem
Acid pKa
3.617614
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.99028444
LogD (pH = 7.4)
-0.5758639
Log P
2.8701918
Molar Refractivity
76.775
Polarizability
30.092411
Polar Surface Area
95.86
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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