Name: substrate
SMILES:
CC(C)(C)C(=O)Oc1cccnc1Molecular Processing
Molecular formula
C10H13NO2
Molecular weight
179.22
Exact mass
179.0946
XLogP
2.03
TPSA
39.19
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
13
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
0.4
Molar refractivity
49.33
Supplementary Information
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