Geometry & MOs

Info

ID:	139295
PubChem CID:	52504856
Reduced:	NOC9H12 (3)
Stoich.:	ABC9D12 (3)
Weight, g/mol:	449.267842
ΔH_f, kcal/mol:	-74.1
Dipole, Da:	11.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112566
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC1=CC(=CC=C1)C[NH+]2CCCCCC2)NC(=O)/C=C/C3=CC=C(C=C3)OC

DOS

IR

Vibrations