Molecule

ID:45603

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄Cl₂N₂O₄
Molecular Mass
321.15656
Exact Mass
320.0330623
Charge
0
InChI
InChI=1S/C12H13ClN2O4.ClH/c1-18-11(16)10-5-8(6-15-10)19-12(17)9-4-7(13)2-3-14-9;/h2-4,8,10,15H,5-6H2,1H3;1H/t8-,10-;/m0./s1
InChIKey
PVMQMVSLSLEBBL-GNAZCLTHSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)OC(=O)c1nccc(c1)Cl.Cl
Isomeric Smiles
C(=O)(c1cc(ccn1)Cl)O[C@H]1C[C@H](NC1)C(=O)OC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.095771
LogD (pH = 7.4)
0.93449616
Log P
0.96857744
Molar Refractivity
66.2492
Polarizability
26.633345
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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