5-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide

• ChemBase ID: 2925
• Molecular Formular: C11H12Cl2N4O5
• Molecular Mass: 351.14278
• Monoisotopic Mass: 350.01847486
• SMILES: c1(cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N)N(CCCl)CCCl
• Canonical SMILES: ClCCN(c1cc(C(=O)N)c(cc1[N+](=O)[O-])[N+](=O)[O-])CCCl
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide
• IUPAC Traditional name: 5-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide
• Synonyms: 5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide

Database IDs

• PubChem SID: 46506889; 160966372
• PubChem CID: 126690

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 cm^3
• Polarizability: 29.4617 Å^3
• Polar Surface Area: 137.97 Å^2
• 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

DETAILS

DrugBank - DB03228

Drug information: experimental