Geometry & MOs

Info

ID:	421592
PubChem CID:	135116276
Reduced:	NO4C19H29 (1)
Stoich.:	AB4C19D29 (1)
Weight, g/mol:	720.348277
ΔH_f, kcal/mol:	-190.55
Dipole, Da:	2.76
IP(EA), eV:	-9.06(0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1,4-benzodioxine-5-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=CC(=C(C(=C1)C)OCCNC(=O)[C@@H]2CC[C@@H]([C@@H](C2)OC)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=CC(=C(C(=C1)C)OCCNC(=O)[C@@H]2CC[C@@H]([C@@H](C2)OC)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):