Molecule

ID:45901

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂O₄
Molecular Mass
286.7115
Exact Mass
286.07203465
Charge
0
InChI
InChI=1S/C12H14N2O4.ClH/c1-17-12(16)10-5-9(7-14-10)18-11(15)8-3-2-4-13-6-8;/h2-4,6,9-10,14H,5,7H2,1H3;1H/t9-,10-;/m0./s1
InChIKey
XCVJOMDKQXXJOB-IYPAPVHQSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)OC(=O)c1cccnc1.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)c1cnccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6962772
LogD (pH = 7.4)
0.1445714
Log P
0.17868246
Molar Refractivity
61.8164
Polarizability
24.684967
Polar Surface Area
77.52
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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