Geometry & MOs

Info

ID:	235327
PubChem CID:	92309434
Reduced:	O2N3C21H23 (1)
Stoich.:	A2B3C21D23 (1)
Weight, g/mol:	393.187484
ΔH_f, kcal/mol:	-28.62
Dipole, Da:	5.16
IP(EA), eV:	-9.0(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN(C2=CC=CC=C12)C(=O)CCCC(=O)N[C@@H](C)C3=CC=CC=C3

DOS

IR

Vibrations