Geometry & MOs

Info

ID:	193649
PubChem CID:	78419097
Reduced:	ClO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	259.178358
ΔH_f, kcal/mol:	-39.96
Dipole, Da:	1.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.984637
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-(4-hydroxy-2-methyl-6-oxoheptan-3-yl)carbamate

Drug info:

PubChemData

Smile

C1CCC(CC1)N2C(=O)C3C=CC=NC3=[N+](C2=O)CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations