Molecule

ID:45643

General Information
Structure
Molecular Formula
C₉H₁₆ClNO₅
Molecular Mass
253.68004
Exact Mass
253.0717003
Charge
0
InChI
InChI=1S/C9H15NO5.ClH/c1-13-5-8(11)15-6-3-7(10-4-6)9(12)14-2;/h6-7,10H,3-5H2,1-2H3;1H/t6-,7-;/m0./s1
InChIKey
UCPRTBCWPPSULS-LEUCUCNGSA-N
Canonic Smiles
COCC(=O)O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)COC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.705168
LogD (pH = 7.4)
-0.8660605
Log P
-0.8319411
Molar Refractivity
49.7562
Polarizability
20.46408
Polar Surface Area
73.86
Rotatable Bonds
6
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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