Geometry & MOs

Info

ID:	83777
PubChem CID:	49861301
Reduced:	ClO2N4C30H33 (1)
Stoich.:	AB2C4D30E33 (1)
Weight, g/mol:	502.144154
ΔH_f, kcal/mol:	-49.8
Dipole, Da:	10.8
IP(EA), eV:	-8.44(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-(3-nitrophenyl)thiourea;hydrochloride

Drug info:

PubChemData

Smile

CN(C)C(=O)C1=CC2=C(C=C1)/C(=C(\C3=CC=CC=C3)/NC4=CC=C(C=C4)CN5CCCCC5)/C(=O)N2.Cl

DOS

IR

Vibrations