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188773-36-6 | Urea, N,N''-(2-bromo-5-hydroxy-1,4-phenylene)bis[N'-(4-cyanophenyl)- (9CI)
CAS No: 188773-36-6 Catalog No: AG002HAS MDL No:
Product Description
Catalog Number:
AG002HAS
Chemical Name:
Urea, N,N''-(2-bromo-5-hydroxy-1,4-phenylene)bis[N'-(4-cyanophenyl)- (9CI)
CAS Number:
188773-36-6
Molecular Formula:
C22H15BrN6O3
Molecular Weight:
491.2969
IUPAC Name:
1-[2-bromo-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-3-(4-cyanophenyl)urea
InChI:
InChI=1S/C22H15BrN6O3/c23-17-9-19(29-22(32)27-16-7-3-14(12-25)4-8-16)20(30)10-18(17)28-21(31)26-15-5-1-13(11-24)2-6-15/h1-10,30H,(H2,26,28,31)(H2,27,29,32)
InChI Key:
UFVVHXBKFWMWFJ-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)NC(=O)Nc1cc(Br)c(cc1O)NC(=O)Nc1ccc(cc1)C#N
Properties
Complexity:
760
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
490.039g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
491.305g/mol
Monoisotopic Mass:
490.039g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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