CC1CC2=CC3=C(C=C2C(=NN1C(=S)NN)C4=CC=C(C=C4)[N+](=O)[O-])OCO3
Name: 8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carbothiohydrazide
SMILES: CC1CC2=CC3=C(C=C2C(=NN1C(=S)NN)C4=CC=C(C=C4)[N+](=O)[O-])OCO3

Molecular Processing

Molecular formula
C18H17N5O4S
Molecular weight
399.43
Exact mass
399.1001
XLogP
2.07
TPSA
115.25
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
2
Heavy atoms
28
Rings
4
Aromatic rings
2
Saturated rings
0
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.222
Molar refractivity
106.23

Supplementary Information

InChIKey: UJYWJAWGSVCETJ-UHFFFAOYSA-N
Synonyme
UJYWJAWGSVCETJ-UHFFFAOYSA-N(+/-)-8-Methyl-5-(4-nitrophenyl)-8,9-dihydro-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepine-7-carbothiohydrazide(+/-)-8-Methyl-5-(4-nitrophenyl)-8,9-dihydro-7H-1,3-dioxolo[4.5-h][2,3]benzodiazepine-7-carbothiohydrazide
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