Molecule

ID:44434

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Cl₂N₂O₄
Molecular Mass
337.19902
Exact Mass
336.06436243
Charge
0
InChI
InChI=1S/C13H16N2O4.2ClH/c1-13(12(18)19-2)6-9(11(16)17)10(15-13)8-4-3-5-14-7-8;;/h3-5,7,9-10,15H,6H2,1-2H3,(H,16,17);2*1H
InChIKey
OBHUGOOAEPEOMH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(C)CC(C(N1)c1cccnc1)C(=O)O.Cl.Cl
Isomeric Smiles
C1(C(NC(C1)(C(=O)OC)C)c1cnccc1)C(=O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
2.7906876
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9576051
LogD (pH = 7.4)
-2.6265645
Log P
-1.9439541
Molar Refractivity
65.7585
Polarizability
26.292383
Polar Surface Area
88.52
Rotatable Bonds
4
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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