Geometry & MOs

Info

ID:	172432
PubChem CID:	75509244
Reduced:	N2O4C19H22 (1)
Stoich.:	A2B4C19D22 (1)
Weight, g/mol:	347.151288
ΔH_f, kcal/mol:	-115.66
Dipole, Da:	5.33
IP(EA), eV:	-8.75(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-chloro-6-methylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

Drug info:

PubChemData

Smile

COCC1=CC=C(O1)C2CCCN2C(=O)NC3=CC4=C(COC4)C=C3

DOS

IR

Vibrations