Geometry & MOs

Info

ID:	423925
PubChem CID:	135120778
Reduced:	NO4C21H31 (1)
Stoich.:	AB4C21D31 (1)
Weight, g/mol:	693.348611
ΔH_f, kcal/mol:	-194.64
Dipole, Da:	4.8
IP(EA), eV:	-9.05(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-2-methoxypyridine-4-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(C(=C(C=C1)C)OCC(=O)N2CCC3(CC2)CC(CCO3)(C)O)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(C(=C(C=C1)C)OCC(=O)N2CCC3(CC2)CC(CCO3)(C)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):