Name: 2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}-6-nitro-1H-benzo[de]isoquinolin-1,3(2H)-dione
SMILES:
CCN(CCO)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1Molecular Processing
Molecular formula
C22H19N3O5
Molecular weight
405.41
Exact mass
405.1325
XLogP
3.37
TPSA
103.99
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
30
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.182
Molar refractivity
113.16
Supplementary Information
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