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100986-89-8 | 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-
CAS No: 100986-89-8 Catalog No: AG0003DO MDL No:MFCD04039905
Product Description
Catalog Number:
AG0003DO
Chemical Name:
7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-
CAS Number:
100986-89-8
Molecular Formula:
C13H9F2NO4
Molecular Weight:
281.2117
MDL Number:
MFCD04039905
IUPAC Name:
(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
InChI:
InChI=1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)/t5-/m0/s1
InChI Key:
NVKWWNNJFKZNJO-YFKPBYRVSA-N
SMILES:
OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3F)F
UNII:
08GT8FY84E
Properties
Complexity:
495
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
281.05g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.215g/mol
Monoisotopic Mass:
281.05g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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