COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)cc2CN1C(=O)OC(C)C
SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)cc2CN1C(=O)OC(C)C

Molecular Processing

Molecular formula
C31H30N4O8
Molecular weight
586.6
Exact mass
586.2064
XLogP
4.01
TPSA
172.1
H-bond donors
2
H-bond acceptors
9
Rotatable bonds
8
Heavy atoms
43
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
2
Undefined stereo
0
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.29
Molar refractivity
153.66

Supplementary Information

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