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87653-31-4 | Urea, N-(4-chlorophenyl)-N'-[4-(6-oxo-3-phenyl-1(6H)-pyridazinyl)butyl]-
CAS No: 87653-31-4 Catalog No: AG004KW5 MDL No:
Product Description
Catalog Number:
AG004KW5
Chemical Name:
Urea, N-(4-chlorophenyl)-N'-[4-(6-oxo-3-phenyl-1(6H)-pyridazinyl)butyl]-
CAS Number:
87653-31-4
Molecular Formula:
C21H21ClN4O2
Molecular Weight:
396.8700
IUPAC Name:
1-(4-chlorophenyl)-3-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]urea
InChI:
InChI=1S/C21H21ClN4O2/c22-17-8-10-18(11-9-17)24-21(28)23-14-4-5-15-26-20(27)13-12-19(25-26)16-6-2-1-3-7-16/h1-3,6-13H,4-5,14-15H2,(H2,23,24,28)
InChI Key:
GJRVBWVVYRLFKZ-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)Cl)NCCCCn1nc(ccc1=O)c1ccccc1
Properties
Complexity:
593
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.135g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
396.875g/mol
Monoisotopic Mass:
396.135g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
73.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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