Geometry & MOs

Info

ID:	423691
PubChem CID:	135120020
Reduced:	SO2N5C21H27 (1)
Stoich.:	AB2C5D21E27 (1)
Weight, g/mol:	391.200825
ΔH_f, kcal/mol:	-17.85
Dipole, Da:	4.52
IP(EA), eV:	-8.73(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C(=O)CN3CCN(CC3)C4=NC=CC=N4)C5=C1SC=C5

DOS

IR

Vibrations