Name: 2-(7-chloro-1,3-benzodioxol-5-yl)acetonitrile
SMILES:
N#CCc1cc(Cl)c2c(c1)OCO2Molecular Processing
Molecular formula
C9H6ClNO2
Molecular weight
195.6
Exact mass
195.0087
XLogP
2.13
TPSA
42.25
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
13
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.222
Molar refractivity
46.89
Supplementary Information
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