Molecule

ID:2925

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂Cl₂N₄O₅
Molecular Mass
351.14278
Exact Mass
350.01847486
Charge
0
InChI
InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)
InChIKey
DQMALWRRERBILB-UHFFFAOYSA-N
Canonic Smiles
ClCCN(c1cc(C(=O)N)c(cc1[N+](=O)[O-])[N+](=O)[O-])CCCl
Isomeric Smiles
c1(cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N)N(CCCl)CCCl
Calculated Properties
JChem
Acid pKa
11.291282
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.1408787
LogD (pH = 7.4)
2.1409278
Log P
2.140878
Molar Refractivity
82.901
Polarizability
29.4617
Polar Surface Area
137.97
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.83
LOG S
-4.58
Solubility (Water)
9.31e-03 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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