Geometry & MOs

Info

ID:	26363
PubChem CID:	645399
Reduced:	N4O5C26H28 (1)
Stoich.:	A4B5C26D28 (1)
Weight, g/mol:	398.141262
ΔH_f, kcal/mol:	-116.79
Dipole, Da:	8.48
IP(EA), eV:	-9.28(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N(C(C2=CC=NC=C2)C(=O)NC3CCCC3)C(=O)CNC(=O)C4=CC=CO4

DOS

IR

Vibrations