Geometry & MOs

Info

ID:	132827
PubChem CID:	51427482
Reduced:	O2N3C19H26 (1)
Stoich.:	A2B3C19D26 (1)
Weight, g/mol:	411.185729
ΔH_f, kcal/mol:	-33.46
Dipole, Da:	7.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.940180
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)COC1=CC=C(C=C1)C[NH2+]CC2=CC=NC=C2

DOS

IR

Vibrations