Geometry & MOs

Info

ID:	235337
PubChem CID:	92309463
Reduced:	ClFOSN3C21H21 (1)
Stoich.:	ABCDE3F21G21 (1)
Weight, g/mol:	413.132861
ΔH_f, kcal/mol:	-40.74
Dipole, Da:	3.38
IP(EA), eV:	-9.01(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1=C(SC2=C1CCCC2)N3C=CC=C3)NC(=O)NC4=CC(=C(C=C4)F)Cl

DOS

IR

Vibrations