Geometry & MOs

Info

ID:	394976
PubChem CID:	135024341
Reduced:	O3N4C21H22 (1)
Stoich.:	A3B4C21D22 (1)
Weight, g/mol:	395.184506
ΔH_f, kcal/mol:	-19.44
Dipole, Da:	4.19
IP(EA), eV:	-8.91(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2S)-1-[(4-nitrophenyl)methyl]-4-propan-2-yl-2,3-dihydro-1,5-benzodiazepine-2-carboxylate

Drug info:

PubChemData

Smile

CCC(C)[C@@H](C(=O)N=[N+]=[N-])NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

DOS

IR

Vibrations