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Rnpa1000

CAS No.:
359600-10-5
Catalog Number:
AG00C6JT
Molecular Formula:
C23H18BrN3O3
Molecular Weight:
464.3113
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Product Description
Catalog Number:
AG00C6JT
Chemical Name:
Rnpa1000
CAS Number:
359600-10-5
Molecular Formula:
C23H18BrN3O3
Molecular Weight:
464.3113
MDL Number:
MFCD02611943
IUPAC Name:
4-[3-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
InChI:
InChI=1S/C23H18BrN3O3/c1-14-10-17(15(2)27(14)21-8-6-16(7-9-21)23(29)30)11-18(13-25)22(28)26-20-5-3-4-19(24)12-20/h3-12H,1-2H3,(H,26,28)(H,29,30)
InChI Key:
WQCMDUBFZYCGMI-UHFFFAOYSA-N
SMILES:
N#C/C(=C\c1cc(n(c1C)c1ccc(cc1)C(=O)O)C)/C(=O)Nc1cccc(c1)Br
Properties
Complexity:
723  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
463.053g/mol
Formal Charge:
0
Heavy Atom Count:
30  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
464.319g/mol
Monoisotopic Mass:
463.053g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1  
XLogP3:
5.1  
Properties