Geometry & MOs

Info

ID:	65386
PubChem CID:	29214837
Reduced:	OSN9C21H29 (1)
Stoich.:	ABC9D21E29 (1)
Weight, g/mol:	435.22704
ΔH_f, kcal/mol:	81.33
Dipole, Da:	3.17
IP(EA), eV:	-8.75(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[2-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2N)N/N=C\C3=C(N(N=C3C)C(C)C)C)C

DOS

IR

Vibrations