Molecule

ID:136356

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈Cl₂N₂O₅
Molecular Mass
413.25192
Exact Mass
412.05927705
Charge
0
InChI
InChI=1S/2C9H8ClNO2.H2O/c2*10-8-6(9(12)13)4-5-2-1-3-7(5)11-8;/h2*4H,1-3H2,(H,12,13);1H2
InChIKey
NHOOFBOYMKJBFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2CCCc2nc1Cl.OC(=O)c1cc2CCCc2nc1Cl.O
Isomeric Smiles
c1c2c(nc(c1C(=O)O)Cl)CCC2.c1c2c(nc(c1C(=O)O)Cl)CCC2.O
Calculated Properties
JChem
Acid pKa
3.6465027
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.26630363
LogD (pH = 7.4)
-1.208099
Log P
2.1189797
Molar Refractivity
49.4808
Polarizability
18.427973
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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