Molecule

ID:38932

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇Cl₂NO₄
Molecular Mass
334.19508
Exact Mass
333.05346339
Charge
0
InChI
InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-5-9(15)7-10(8)16/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChIKey
KSDWBXFRQWMWHO-NSHDSACASA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1Cl)Cl
Isomeric Smiles
c1(cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.6255481
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9070958
LogD (pH = 7.4)
0.4438463
Log P
3.7778018
Molar Refractivity
79.5989
Polarizability
31.356306
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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