Geometry & MOs

Info

ID:	306773
PubChem CID:	125240958
Reduced:	SO2N3C18H27 (1)
Stoich.:	AB2C3D18E27 (1)
Weight, g/mol:	349.182398
ΔH_f, kcal/mol:	-45.55
Dipole, Da:	3.79
IP(EA), eV:	-8.88(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,8aR)-2-(cyclopropylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CN2CCC[C@]3(CN(C[C@@H]3C2)CC4CC4)C(=O)O

DOS

IR

Vibrations