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886500-94-3 | (3-Allyl-6,8-dibromo-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid
CAS No: 886500-94-3 Catalog No: AG01EYEI MDL No:
Product Description
Catalog Number:
AG01EYEI
Chemical Name:
(3-Allyl-6,8-dibromo-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid
CAS Number:
886500-94-3
Molecular Formula:
C13H10Br2N2O3S
Molecular Weight:
434.1031
IUPAC Name:
2-(6,8-dibromo-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid
InChI:
InChI=1S/C13H10Br2N2O3S/c1-2-3-17-12(20)8-4-7(14)5-9(15)11(8)16-13(17)21-6-10(18)19/h2,4-5H,1,3,6H2,(H,18,19)
InChI Key:
RTQNSRHEGDUSCQ-UHFFFAOYSA-N
SMILES:
C=CCn1c(SCC(=O)O)nc2c(c1=O)cc(cc2Br)Br
Properties
Complexity:
486
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
433.876g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
434.102g/mol
Monoisotopic Mass:
431.878g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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