Molecule

ID:38931

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-/m1/s1
InChIKey
KSDWBXFRQWMWHO-LLVKDONJSA-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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation