Geometry & MOs

Info

ID:	334493
PubChem CID:	127253168
Reduced:	SN2O4C16H20 (1)
Stoich.:	AB2C4D16E20 (1)
Weight, g/mol:	397.163771
ΔH_f, kcal/mol:	-147.4
Dipole, Da:	7.23
IP(EA), eV:	-8.47(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,9R)-11-[3-(4-methoxyphenyl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C(=O)C(=CN2)C(=O)N[C@@H](CCSC)CO

DOS

IR

Vibrations