Geometry & MOs

Info

ID:	185382
PubChem CID:	77292492
Reduced:	PN2O5C6H6 (1)
Stoich.:	AB2C5D6E6 (1)
Weight, g/mol:	472.189767
ΔH_f, kcal/mol:	-147.79
Dipole, Da:	8.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.831517
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl-[6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]carbamic acid

Drug info:

PubChemData

Smile

C1=CNC2=C1NC(=O)C2=O.O[P+](=O)O

DOS

IR

Vibrations