이름: 3-hydroxy-5-(2,4,6-trimethyl-3,5-dinitrophenyl)-2-propionylcyclohex-2-en-1-one
SMILES:
CCC(=O)C1=C(O)CC(c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)CC1=OMolecular Processing
Molecular formula
C18H20N2O7
Molecular weight
376.37
Exact mass
376.1271
XLogP
3.67
TPSA
140.65
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
27
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.444
Molar refractivity
95.9
Supplementary Information
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