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102567-31-7 | 1(6H)-Pyridazinepropanoic acid, 3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-
CAS No: 102567-31-7 Catalog No: AG0007QB MDL No:
Product Description
Catalog Number:
AG0007QB
Chemical Name:
1(6H)-Pyridazinepropanoic acid, 3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-
CAS Number:
102567-31-7
Molecular Formula:
C20H13Cl2N3O3
Molecular Weight:
414.2415
IUPAC Name:
3-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxopyridazin-1-yl]propanoic acid
InChI:
InChI=1S/C20H13Cl2N3O3/c21-14-5-1-12(2-6-14)18-16(11-23)20(28)25(10-9-17(26)27)24-19(18)13-3-7-15(22)8-4-13/h1-8H,9-10H2,(H,26,27)
InChI Key:
ITBKPLJFKUNKSA-UHFFFAOYSA-N
SMILES:
N#Cc1c(c2ccc(cc2)Cl)c(nn(c1=O)CCC(=O)O)c1ccc(cc1)Cl
NSC Number:
602744
Properties
Complexity:
739
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.033g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
414.242g/mol
Monoisotopic Mass:
413.033g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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