Geometry & MOs

Info

ID:	133059
PubChem CID:	51470420
Reduced:	NO3C10H15 (2)
Stoich.:	AB3C10D15 (2)
Weight, g/mol:	501.313747
ΔH_f, kcal/mol:	-269.0
Dipole, Da:	5.72
IP(EA), eV:	-8.84(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-(cyclohexylmethyl)-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylcyclohexyl)propanamide

Drug info:

PubChemData

Smile

C[C@H](C(C)C)NC(=O)COC(=O)C1=CC(=C(C=C1NC(=O)C(C)C)OC)OC

DOS

IR

Vibrations