Geometry & MOs

Info

ID:	64054
PubChem CID:	29195906
Reduced:	ClSN4O5C22H23 (1)
Stoich.:	ABC4D5E22F23 (1)
Weight, g/mol:	309.113171
ΔH_f, kcal/mol:	-91.4
Dipole, Da:	6.19
IP(EA), eV:	-8.77(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(2R)-butan-2-yl]-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N=C2N(C(=O)[C@@H](S2)CC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl)CCOC

DOS

IR

Vibrations