Geometry & MOs

Info

ID:	441103
PubChem CID:	135233126
Reduced:	NSO2C19H27 (1)
Stoich.:	ABC2D19E27 (1)
Weight, g/mol:	427.199488
ΔH_f, kcal/mol:	-52.4
Dipole, Da:	4.12
IP(EA), eV:	-8.21(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[(E)-5-[5-[2,2-dimethyl-3-(4-methylphenyl)propanoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

Drug info:

PubChemData

Smile

CCC(=C)N/C=C/CCC(C)C1=CC(=C(C(=C)O1)C(=O)CC)S

DOS

IR

Vibrations