Geometry & MOs

Info

ID:	44507
PubChem CID:	10503839
Reduced:	ClN2O5H21C24 (1)
Stoich.:	AB2C5D21E24 (1)
Weight, g/mol:	452.132527
ΔH_f, kcal/mol:	-139.23
Dipole, Da:	1.09
IP(EA), eV:	-9.42(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-di(propan-2-yl)carbamate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C(C(=C1C2=CN=C3C4=CC=CC=C4OC3=C2Cl)C(=O)OCC)C)C

DOS

IR

Vibrations