C1CC2=C3C(=CC(=C2)Br)NC(=O)C(=O)N3C1CC(=O)O
Name: 2-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetic acid
SMILES: C1CC2=C3C(=CC(=C2)Br)NC(=O)C(=O)N3C1CC(=O)O

Molecular Processing

Molecular formula
C13H11BrN2O4
Molecular weight
339.15
Exact mass
337.9902
XLogP
1.41
TPSA
92.16
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
20
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.308
Molar refractivity
76.14

Supplementary Information

InChIKey: RDSPPHOSNHTINE-UHFFFAOYSA-N
Synonyme
CHEMBL2905559-bromo-5-carboxymethyl-6,7-dihydro-1H, 5 H-pyrido[1,2,3-de]quinoxaline-2,3-dioneSCHEMBL9284136RDSPPHOSNHTINE-UHFFFAOYSA-NBDBM500380439-bromo-5-carboxymethyl-6,7-dihydro- 1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione9-bromo-5-carboxymethyl-6,7-dihydro-1H, 5H-pyrido[1,2,3-de]quinoxaline-2,3-dione(9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-pyrido[1,2,3-de]quinoxalin-5-yl)-acetic acid2-(7-Bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)acetic acid2-(9-Bromo-2,3-dioxo-2,3,6,7-tetrahydro-1H,5H-pyrido[1,2,3-de]quinoxalin-5-yl)acetic acid
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