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886500-99-8 | (6,8-Dibromo-3-ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid
CAS No: 886500-99-8 Catalog No: AG01EYEJ MDL No:
Product Description
Catalog Number:
AG01EYEJ
Chemical Name:
(6,8-Dibromo-3-ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid
CAS Number:
886500-99-8
Molecular Formula:
C12H10Br2N2O3S
Molecular Weight:
422.0924
IUPAC Name:
2-(6,8-dibromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
InChI:
InChI=1S/C12H10Br2N2O3S/c1-2-16-11(19)7-3-6(13)4-8(14)10(7)15-12(16)20-5-9(17)18/h3-4H,2,5H2,1H3,(H,17,18)
InChI Key:
UALNVUDNLMYZJW-UHFFFAOYSA-N
SMILES:
CCn1c(SCC(=O)O)nc2c(c1=O)cc(cc2Br)Br
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
421.876g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
422.091g/mol
Monoisotopic Mass:
419.878g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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