이름: 5-cyano-2,2-dimethyl-pentanoic acid methyl ester
SMILES:
COC(=O)C(C)(C)CCCC#NMolecular Processing
Molecular formula
C9H15NO2
Molecular weight
169.22
Exact mass
169.1103
XLogP
1.88
TPSA
50.09
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
12
Rings
0
Aromatic rings
0
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.778
Molar refractivity
45.26
Supplementary Information
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