Molecule

ID:76384

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₄
Molecular Mass
285.72344
Exact Mass
285.07678568
Charge
0
InChI
InChI=1S/C11H14ClN.C2H2O4/c12-11-3-1-9(2-4-11)7-10-5-6-13-8-10;3-1(4)2(5)6/h1-4,10,13H,5-8H2;(H,3,4)(H,5,6)
InChIKey
YOICAQLWBUQOGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Clc1ccc(cc1)CC1CNCC1
Isomeric Smiles
O=C(O)C(=O)O.N1CC(Cc2ccc(cc2)Cl)CC1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.48002568
LogD (pH = 7.4)
-0.36475864
Log P
2.7603092
Molar Refractivity
56.2068
Polarizability
22.116497
Polar Surface Area
12.03
Rotatable Bonds
3
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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