Molecule

ID:126626

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆Cl₂N₂O₅
Molecular Mass
399.22534
Exact Mass
398.04362698
Charge
0
InChI
InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2
InChIKey
ODCUSWJXZDHLKV-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1cc(ccc1CN(CCO)C(=O)C(Cl)Cl)Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.540815
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1732347
LogD (pH = 7.4)
3.1732347
Log P
3.1732347
Molar Refractivity
98.7055
Polarizability
37.35804
Polar Surface Area
95.59
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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