Name: carboxylic acid
SMILES:
CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](Cn3cc(-c4ccccn4)nn3)O[C@@H]2S1Molecular Processing
Molecular formula
C16H20N6O3S
Molecular weight
376.44
Exact mass
376.1318
XLogP
-0.13
TPSA
117.68
H-bond donors
3
H-bond acceptors
9
Rotatable bonds
4
Heavy atoms
26
Rings
4
Aromatic rings
2
Saturated rings
1
Aliphatic rings
2
Stereo centers
5
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
96.42
Supplementary Information
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