Molecule

ID:5208

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆Cl₂N₂O₈
Molecular Mass
423.20214
Exact Mass
422.02837084
Charge
0
InChI
InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1
InChIKey
LIRCDOVJWUGTMW-ZWNOBZJWSA-N
Canonic Smiles
OC(=O)CCC(=O)OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
Isomeric Smiles
C(Cl)(Cl)C(=O)N[C@H](COC(=O)CCC(=O)O)[C@H](O)c1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
3.6750705
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.6805518
LogD (pH = 7.4)
-2.3224185
Log P
1.1446916
Molar Refractivity
93.2455
Polarizability
36.007523
Polar Surface Area
158.75
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.34
LOG S
-3.58
Solubility (Water)
1.12e-01 g/l
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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