Geometry & MOs

Info

ID:	414346
PubChem CID:	135087302
Reduced:	ClNO5H14C15 (1)
Stoich.:	ABC5D14E15 (1)
Weight, g/mol:	341.185175
ΔH_f, kcal/mol:	-174.66
Dipole, Da:	6.83
IP(EA), eV:	-10.01(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-(pyridin-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

C1[C@]2([C@@]1(CN(C2)C(=O)CC3=CC(=CC=C3)Cl)C(=O)O)C(=O)O

DOS

IR

Vibrations