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68055-61-8 | (6,8-Dibromo-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid
CAS No: 68055-61-8 Catalog No: AG01EWWU MDL No:
Product Description
Catalog Number:
AG01EWWU
Chemical Name:
(6,8-Dibromo-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetic acid
CAS Number:
68055-61-8
Molecular Formula:
C10H6Br2N2O3S
Molecular Weight:
394.0392
IUPAC Name:
2-[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetic acid
InChI:
InChI=1S/C10H6Br2N2O3S/c11-4-1-5-8(6(12)2-4)13-10(14-9(5)17)18-3-7(15)16/h1-2H,3H2,(H,15,16)(H,13,14,17)
InChI Key:
CBILCVADVNQLRJ-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1nc2c(Br)cc(cc2c(=O)[nH]1)Br
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.845g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
394.037g/mol
Monoisotopic Mass:
391.847g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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