Geometry & MOs

Info

ID:	305136
PubChem CID:	124766568
Reduced:	NO3H21C22 (1)
Stoich.:	AB3C21D22 (1)
Weight, g/mol:	388.182064
ΔH_f, kcal/mol:	-50.33
Dipole, Da:	4.4
IP(EA), eV:	-9.68(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,3S,4S)-3,4-dimethylcyclohexyl] (4S)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

C1[C@@H]2C=C[C@@H]1[C@H]([C@@H]2C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O

DOS

IR

Vibrations