이름: 1-chloro-4-hydroxy-7-isopropoxy-isoquinoline-3-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(Cl)c2cc(OC(C)C)ccc2c1OMolecular Processing
Molecular formula
C17H20ClNO4
Molecular weight
337.8
Exact mass
337.1081
XLogP
4.34
TPSA
68.65
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
23
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.412
Molar refractivity
89.37
Supplementary Information
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