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836622-51-6 | Benzoic acid, 3,5-dinitro-4-[(2-phenylethyl)amino]-, 1-methylethyl ester
CAS No: 836622-51-6 Catalog No: AG0056UW MDL No:
Product Description
Catalog Number:
AG0056UW
Chemical Name:
Benzoic acid, 3,5-dinitro-4-[(2-phenylethyl)amino]-, 1-methylethyl ester
CAS Number:
836622-51-6
Molecular Formula:
C18H19N3O6
Molecular Weight:
373.3600
IUPAC Name:
propan-2-yl 3,5-dinitro-4-(2-phenylethylamino)benzoate
InChI:
InChI=1S/C18H19N3O6/c1-12(2)27-18(22)14-10-15(20(23)24)17(16(11-14)21(25)26)19-9-8-13-6-4-3-5-7-13/h3-7,10-12,19H,8-9H2,1-2H3
InChI Key:
MHBIMYFSIXUFKN-UHFFFAOYSA-N
SMILES:
CC(OC(=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])NCCc1ccccc1)C
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
373.127g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
373.365g/mol
Monoisotopic Mass:
373.127g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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