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138992-72-0 | Benzoic acid, 5-bromo-2-[[(2-chlorophenyl)methyl]pentylamino]-3-nitro-
CAS No: 138992-72-0 Catalog No: AG0019ZN MDL No:
Product Description
Catalog Number:
AG0019ZN
Chemical Name:
Benzoic acid, 5-bromo-2-[[(2-chlorophenyl)methyl]pentylamino]-3-nitro-
CAS Number:
138992-72-0
Molecular Formula:
C19H20BrClN2O4
Molecular Weight:
455.7301
IUPAC Name:
5-bromo-2-[(2-chlorophenyl)methyl-pentylamino]-3-nitrobenzoic acid
InChI:
InChI=1S/C19H20BrClN2O4/c1-2-3-6-9-22(12-13-7-4-5-8-16(13)21)18-15(19(24)25)10-14(20)11-17(18)23(26)27/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3,(H,24,25)
InChI Key:
XVOWTSMAZJUCRS-UHFFFAOYSA-N
SMILES:
CCCCCN(c1c(cc(cc1[N+](=O)[O-])Br)C(=O)O)Cc1ccccc1Cl
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.029g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
455.733g/mol
Monoisotopic Mass:
454.029g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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