이름: 5-n-butyl-2-(2-chloro-5-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
SMILES:
CCCCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)[nH]1Molecular Processing
Molecular formula
C12H13ClN4O3
Molecular weight
296.71
Exact mass
296.0676
XLogP
2.46
TPSA
93.82
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
20
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
74.46
Supplementary Information
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