Geometry & MOs

Info

ID:	130822
PubChem CID:	51114993
Reduced:	ClSN2O5C20H31 (1)
Stoich.:	ABC2D5E20F31 (1)
Weight, g/mol:	385.247775
ΔH_f, kcal/mol:	-213.56
Dipole, Da:	2.45
IP(EA), eV:	-8.94(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(diethylaminomethyl)furan-2-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CCCS(=O)(=O)N1CCN(CC1)C(=O)C2=CC(=C(C(=C2)Cl)OCCC(C)C)OC

DOS

IR

Vibrations