CN1C(=O)N(C(=O)N(C1=O)C2=CC(=C(C=C2Cl)F)[N+](=O)[O-])CC(=O)O
Name: 2-[3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid
SMILES: CN1C(=O)N(C(=O)N(C1=O)C2=CC(=C(C=C2Cl)F)[N+](=O)[O-])CC(=O)O

Molecular Processing

Molecular formula
C12H8ClFN4O7
Molecular weight
374.67
Exact mass
374.0066
XLogP
-0.52
TPSA
146.44
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
25
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
13
Covalent units
1
Fraction Csp3
0.167
Molar refractivity
80.8

Supplementary Information

InChIKey: MRUHUNSDTROGJW-UHFFFAOYSA-N
Synonyme
SCHEMBL8477661MRUHUNSDTROGJW-UHFFFAOYSA-N3-(2-Chloro-4-fluoro-5-nitrophenyl)-tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetic acid3-(2-chloro-4-fluoro-5-nitrophenyl)tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetic acid
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