이름: 7-benzyloxy-6-methoxy-1-[1-(2-methylthiophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinoline
SMILES:
COc1cc2c(cc1OCc1ccccc1)C(C1(c3ccccc3SC)CCC1)NCC2Molecular Processing
Molecular formula
C28H31NO2S
Molecular weight
445.63
Exact mass
445.2076
XLogP
6.3
TPSA
30.49
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
7
Heavy atoms
32
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.357
Molar refractivity
131.97
Supplementary Information
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