이름: Compound I
SMILES:
O=C(OCCSSc1ccccn1)On1nnc2ccccc21Molecular Processing
Molecular formula
C14H12N4O3S2
Molecular weight
348.41
Exact mass
348.0351
XLogP
2.83
TPSA
79.13
H-bond donors
0
H-bond acceptors
8
Rotatable bonds
6
Heavy atoms
23
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.143
Molar refractivity
88.01
Supplementary Information
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