Geometry & MOs

Info

ID:	419143
PubChem CID:	135107599
Reduced:	O3N5C20H25 (1)
Stoich.:	A3B5C20D25 (1)
Weight, g/mol:	701.390082
ΔH_f, kcal/mol:	-80.45
Dipole, Da:	5.13
IP(EA), eV:	-9.23(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone

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(N=CN1)CN(CCO)C(=O)C(C(C)C)N2C=NC3=CC=CC=C3C2=O

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(N=CN1)CN(CCO)C(=O)C(C(C)C)N2C=NC3=CC=CC=C3C2=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):