이름: 1,3-Cyclohexane dicarboxylic acid
SMILES:
O=C(O)C1CCCC(C(=O)O)C1Molecular Processing
Molecular formula
C8H12O4
Molecular weight
172.18
Exact mass
172.0736
XLogP
0.96
TPSA
74.6
H-bond donors
2
H-bond acceptors
2
Rotatable bonds
2
Heavy atoms
12
Rings
1
Aromatic rings
0
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.75
Molar refractivity
40.72
Supplementary Information
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