Geometry & MOs

Info

ID:	243155
PubChem CID:	99216128
Reduced:	ON6C21H28 (1)
Stoich.:	AB6C21D28 (1)
Weight, g/mol:	366.216809
ΔH_f, kcal/mol:	29.97
Dipole, Da:	8.23
IP(EA), eV:	-8.89(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-(cyclopropylamino)pyridin-3-yl]-[(2R)-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

C1CCC2=NN=C(N2CC1)[C@@H]3CCCN(C3)C(=O)C4=CN=C(C=C4)NC5CC5

DOS

IR

Vibrations