Geometry & MOs

Info

ID:	235338
PubChem CID:	92309466
Reduced:	ClOSN3C22H24 (1)
Stoich.:	ABCD3E22F24 (1)
Weight, g/mol:	393.187484
ΔH_f, kcal/mol:	-1.49
Dipole, Da:	6.34
IP(EA), eV:	-8.75(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dimethylphenyl)-3-[(1S)-1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)NC(=O)N[C@@H](C)C2=C(SC3=C2CCCC3)N4C=CC=C4

DOS

IR

Vibrations