Geometry & MOs

Info

ID:	193344
PubChem CID:	78378582
Reduced:	IOSN4C16H18 (1)
Stoich.:	ABCD4E16F18 (1)
Weight, g/mol:	595.172143
ΔH_f, kcal/mol:	102.49
Dipole, Da:	23.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.896421
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide

Drug info:

PubChemData

Smile

C1NC([NH+](N1)C2=CC=CC=C2)SCC(=O)NC3=CC=CC=C3I

DOS

IR

Vibrations