Geometry & MOs

Info

ID:	132669
PubChem CID:	51396897
Reduced:	ClOSN2H16C18 (1)
Stoich.:	ABCD2E16F18 (1)
Weight, g/mol:	300.196354
ΔH_f, kcal/mol:	32.96
Dipole, Da:	4.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.145580
Charge, e:	1

Chem-info

IUPAC name:

[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[(2R)-4-phenylbutan-2-yl]azanium

Drug info:

PubChemData

Smile

CC1(CC(=C2[C@@H](C(=C(N=C2C1)S)C#N)C3=CC=C(C=C3)Cl)[O-])C

DOS

IR

Vibrations