Molecule

ID:21330

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₄
Molecular Mass
287.73932
Exact Mass
287.09243574
Charge
0
InChI
InChI=1S/C13H17NO4.ClH/c1-16-9-3-5-10(6-4-9)18-11-7-12(14-8-11)13(15)17-2;/h3-6,11-12,14H,7-8H2,1-2H3;1H/t11-,12-;/m0./s1
InChIKey
FKPMGLCFBFYQRI-FXMYHANSSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)OC.Cl
Isomeric Smiles
N1[C@H](C(=O)OC)C[C@H](Oc2ccc(cc2)OC)C1.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.007712363
LogD (pH = 7.4)
1.020059
Log P
1.0775354
Molar Refractivity
64.8744
Polarizability
26.153591
Polar Surface Area
56.79
Rotatable Bonds
5
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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