Molecule

ID:76233

General Information
Structure
Molecular Formula
C₁₄H₁₉ClN₂O₄
Molecular Mass
314.76466
Exact Mass
314.10333478
Charge
0
InChI
InChI=1S/C14H18N2O4.ClH/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10;/h2-6,11-12H,7-9,15H2,1H3;1H/t11-,12-;/m1./s1
InChIKey
VLLRSJJKBDFSMT-MNMPKAIFSA-N
Canonic Smiles
COC(=O)[C@H]1C[C@H](CN1C(=O)OCc1ccccc1)N.Cl
Isomeric Smiles
N1([C@@H](C(=O)OC)C[C@H](C1)N)C(=O)OCc1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2234848
LogD (pH = 7.4)
-1.171173
Log P
0.74787974
Molar Refractivity
71.6109
Polarizability
28.55303
Polar Surface Area
81.86
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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