Geometry & MOs

Info

ID:	390553
PubChem CID:	134999687
Reduced:	NSO6C25H25 (1)
Stoich.:	ABC6D25E25 (1)
Weight, g/mol:	335.224915
ΔH_f, kcal/mol:	-127.56
Dipole, Da:	4.36
IP(EA), eV:	-9.2(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(1S,2R)-2-cyclohexyl-1-phenylbut-3-enyl]amino]methyl]phenol

Drug info:

PubChemData

Smile

CCOC(=O)C(C[N+](=O)[O-])(C1=CC=C(C=C1)C2(OCCO2)C)SC3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations