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Home > Nitro Compounds > 748142-95-2
748142-95-2 | 3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoic acid
CAS No: 748142-95-2 Catalog No: AG019GHW MDL No:MFCD06654884
Product Description
Catalog Number:
AG019GHW
Chemical Name:
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoic acid
CAS Number:
748142-95-2
Molecular Formula:
C17H12N2O4S
Molecular Weight:
340.3532
MDL Number:
MFCD06654884
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoic acid
InChI:
InChI=1S/C17H12N2O4S/c20-16(21)10-12(9-11-5-7-13(8-6-11)19(22)23)17-18-14-3-1-2-4-15(14)24-17/h1-9H,10H2,(H,20,21)
InChI Key:
AOBCLBVGQRSELJ-UHFFFAOYSA-N
SMILES:
OC(=O)CC(=Cc1ccc(cc1)[N+](=O)[O-])c1nc2c(s1)cccc2
Properties
Complexity:
511
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.052g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.353g/mol
Monoisotopic Mass:
340.052g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.2
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