Nombre: methyl 4-cyano-2-phenylbutanoate
SMILES:
COC(=O)C(CCC#N)C1=CC=CC=C1Molecular Processing
Molecular formula
C12H13NO2
Molecular weight
203.24
Exact mass
203.0946
XLogP
2.25
TPSA
50.09
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
15
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
56.05
Supplementary Information
InChIKey: AITFWTVUBXVNRH-UHFFFAOYSA-N
Sinónimos
AITFWTVUBXVNRH-UHFFFAOYSA-NMethyl (RS)-4-cyano-2-phenylbutanoate
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