Molecule

ID:76396

General Information
Structure
Molecular Formula
C₁₂H₁₄ClNO₄
Molecular Mass
271.69686
Exact Mass
271.06113561
Charge
0
InChI
InChI=1S/C10H12ClN.C2H2O4/c11-10-3-1-8(2-4-10)9-5-6-12-7-9;3-1(4)2(5)6/h1-4,9,12H,5-7H2;(H,3,4)(H,5,6)
InChIKey
JDOFVNBUMRMYOK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Clc1ccc(cc1)C1CNCC1
Isomeric Smiles
O=C(O)C(=O)O.N1CC(c2ccc(cc2)Cl)CC1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.92358655
LogD (pH = 7.4)
-0.75186753
Log P
2.3157406
Molar Refractivity
51.6058
Polarizability
20.2717
Polar Surface Area
12.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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