Geometry & MOs

Info

ID:	42468
PubChem CID:	8149587
Reduced:	SN2O2C16H29 (1)
Stoich.:	AB2C2D16E29 (1)
Weight, g/mol:	383.220892
ΔH_f, kcal/mol:	-72.55
Dipole, Da:	5.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752883
Charge, e:	0

Chem-info

IUPAC name:

methyl 2,4-dimethyl-5-[(2R)-2-(4-piperidin-1-ylanilino)propanoyl]-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)S(=O)(=O)NCC[NH+](C(C)C)C(C)C)C

DOS

IR

Vibrations