Geometry & MOs

Info

ID:	423042
PubChem CID:	135118833
Reduced:	O4N7C38H53 (1)
Stoich.:	A4B7C38D53 (1)
Weight, g/mol:	353.119798
ΔH_f, kcal/mol:	-147.5
Dipole, Da:	2.96
IP(EA), eV:	-8.94(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCC1=NC=C(N1)CN2CCCCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C3=CC=C(C2)C=C3)CC4=CC=CC=C4)CC(C)C)C

DOS

IR

Vibrations