O=[N+]([O-])c1ccc(-c2nc(Cl)nc(N3[C@H](CO)CC[C@@H]3CO)n2)cc1
名称: ((2S,5R)-1-(4-chloro-6-(4-nitrophenyl)-1,3,5-triazin-2-yl)pyrrolidine-2,5-diyl)dimethanol
SMILES: O=[N+]([O-])c1ccc(-c2nc(Cl)nc(N3[C@H](CO)CC[C@@H]3CO)n2)cc1

Molecular Processing

Molecular formula
C15H16ClN5O4
Molecular weight
365.78
Exact mass
365.0891
XLogP
1.42
TPSA
125.51
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
25
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.4
Molar refractivity
90.39

Supplementary Information

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