Geometry & MOs

Info

ID:	416150
PubChem CID:	135089158
Reduced:	N3O4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	773.38606
ΔH_f, kcal/mol:	-131.31
Dipole, Da:	5.47
IP(EA), eV:	-9.29(-0.6)
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]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanamide

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(=O)O)CNC(=O)CN2C[C@H]([C@@H](C2)O)CC3=CC=CC=N3

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(=O)O)CNC(=O)CN2C[C@H]([C@@H](C2)O)CC3=CC=CC=N3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):