Geometry & MOs

Info

ID:	194882
PubChem CID:	78602910
Reduced:	FO3N4C23H32 (1)
Stoich.:	AB3C4D23E32 (1)
Weight, g/mol:	397.165601
ΔH_f, kcal/mol:	-148.04
Dipole, Da:	8.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759217
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-chlorophenyl)methoxy]-3,4-dihydroxy-N-propan-2-yl-5-prop-2-enoxycyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC(C(=O)NCC[NH+]1CCCC1)N2C3CCCCC3C(=O)N(C2=O)C4=CC=CC=C4F

DOS

IR

Vibrations