Geometry & MOs

Info

ID:	145026
PubChem CID:	53450221
Reduced:	ClNO3C22H29 (1)
Stoich.:	ABC3D22E29 (1)
Weight, g/mol:	306.200394
ΔH_f, kcal/mol:	-117.02
Dipole, Da:	8.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.030443
Charge, e:	1

Chem-info

IUPAC name:

N-methyl-3-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

Drug info:

PubChemData

Smile

CC1CCC=C2C1(C(C3C(C2)OC(=O)C3C[NH2+]CC4=CC=CC=C4Cl)O)C

DOS

IR

Vibrations