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114772-03-1 | 1H-Imidazole-5-acetic acid, 2-butyl-4-chloro-1-[(4-nitrophenyl)methyl]-
CAS No: 114772-03-1 Catalog No: AG000F77 MDL No:
Product Description
Catalog Number:
AG000F77
Chemical Name:
1H-Imidazole-5-acetic acid, 2-butyl-4-chloro-1-[(4-nitrophenyl)methyl]-
CAS Number:
114772-03-1
Molecular Formula:
C16H18ClN3O4
Molecular Weight:
351.7848
IUPAC Name:
2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetic acid
InChI:
InChI=1S/C16H18ClN3O4/c1-2-3-4-14-18-16(17)13(9-15(21)22)19(14)10-11-5-7-12(8-6-11)20(23)24/h5-8H,2-4,9-10H2,1H3,(H,21,22)
InChI Key:
GSXCMKWZZYPXIJ-UHFFFAOYSA-N
SMILES:
CCCCc1nc(c(n1Cc1ccc(cc1)[N+](=O)[O-])CC(=O)O)Cl
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.099g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
351.787g/mol
Monoisotopic Mass:
351.099g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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