Geometry & MOs

Info

ID:	423100
PubChem CID:	135118943
Reduced:	ClO2N4C18H25 (1)
Stoich.:	AB2C4D18E25 (1)
Weight, g/mol:	337.182398
ΔH_f, kcal/mol:	-47.94
Dipole, Da:	1.17
IP(EA), eV:	-8.73(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(N=CN1)CN(CCN(C)C)C(=O)C(C)OC2=CC(=CC=C2)Cl

DOS

IR

Vibrations