Geometry & MOs

Info

ID:	38448
PubChem CID:	8072908
Reduced:	ClON6C18H22 (1)
Stoich.:	ABC6D18E22 (1)
Weight, g/mol:	377.220223
ΔH_f, kcal/mol:	76.47
Dipole, Da:	3.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752844
Charge, e:	0

Chem-info

IUPAC name:

(1S,3S,4R,5R)-3-(cyclopropylmethoxy)-4,5-dihydroxy-1-phenylmethoxy-N-propan-2-ylcyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CCO)C2=NC=NC3=C2C=NN3CC4=CC=CC=C4Cl

DOS

IR

Vibrations