Geometry & MOs

Info

ID:	57032
PubChem CID:	22395242
Reduced:	ClS2N5O7C24H24 (1)
Stoich.:	AB2C5D7E24F24 (1)
Weight, g/mol:	380.234289
ΔH_f, kcal/mol:	-141.79
Dipole, Da:	7.9
IP(EA), eV:	-8.92(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(7-chloro-4-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-yl)methyl]phenol

Drug info:

PubChemData

Smile

CC1=C(N2C(C(C2=O)NC(=O)/C=N/OC(C3=CSC=N3)NC(=O)CCl)SC1)C(=O)OCC4=CC=C(C=C4)OC

DOS

IR

Vibrations