이름: 2-methoxybenzyl isothiocyanate
SMILES:
COc1ccccc1CN=C=SMolecular Processing
Molecular formula
C9H9NOS
Molecular weight
179.24
Exact mass
179.0405
XLogP
2.3
TPSA
21.59
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
3
Heavy atoms
12
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.222
Molar refractivity
51.72
Supplementary Information
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