Geometry & MOs

Info

ID:	422107
PubChem CID:	135117219
Reduced:	F2O2N3C16H19 (1)
Stoich.:	A2B2C3D16E19 (1)
Weight, g/mol:	839.43301
ΔH_f, kcal/mol:	-118.78
Dipole, Da:	5.42
IP(EA), eV:	-9.2(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-16-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

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

CCN1C=C(C(=N1)C)CN(C)C(=O)C2=C(C=CC(=C2F)F)OC

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

CCN1C=C(C(=N1)C)CN(C)C(=O)C2=C(C=CC(=C2F)F)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):