Geometry & MOs

Info

ID:	235334
PubChem CID:	92309452
Reduced:	SO2N3C23H27 (1)
Stoich.:	AB2C3D23E27 (1)
Weight, g/mol:	423.161663
ΔH_f, kcal/mol:	-33.17
Dipole, Da:	7.29
IP(EA), eV:	-8.25(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(1S)-1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]carbamoylamino]benzoate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)N[C@@H](C)C2=C(SC3=C2CCCC3)N4C=CC=C4

DOS

IR

Vibrations