Geometry & MOs

Info

ID:	282759
PubChem CID:	103938103
Reduced:	SN3C13H15 (1)
Stoich.:	AB3C13D15 (1)
Weight, g/mol:	303.151767
ΔH_f, kcal/mol:	56.77
Dipole, Da:	2.84
IP(EA), eV:	-8.81(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-[5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridin-2-yl]propan-1-amine

Drug info:

PubChemData

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CC[C@@H](C1=NC=C(C=C1)SC2=CC=CC=N2)N

DOS

IR

Vibrations