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75643-54-8 | 1(6H)-Pyridazinebutanoicacid, 3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-
CAS No: 75643-54-8 Catalog No: AG005J1J MDL No:
Product Description
Catalog Number:
AG005J1J
Chemical Name:
1(6H)-Pyridazinebutanoicacid, 3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-
CAS Number:
75643-54-8
Molecular Formula:
C21H15Cl2N3O3
Molecular Weight:
428.2681
IUPAC Name:
4-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxopyridazin-1-yl]butanoic acid
InChI:
InChI=1S/C21H15Cl2N3O3/c22-15-7-3-13(4-8-15)19-17(12-24)21(29)26(11-1-2-18(27)28)25-20(19)14-5-9-16(23)10-6-14/h3-10H,1-2,11H2,(H,27,28)
InChI Key:
MRFWCNKNZQUDSM-UHFFFAOYSA-N
SMILES:
N#Cc1c(c2ccc(cc2)Cl)c(nn(c1=O)CCCC(=O)O)c1ccc(cc1)Cl
NSC Number:
351482
Properties
Complexity:
754
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.049g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
428.269g/mol
Monoisotopic Mass:
427.049g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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