Geometry & MOs

Info

ID:	445345
PubChem CID:	135266301
Reduced:	ClON3C24H26 (1)
Stoich.:	ABC3D24E26 (1)
Weight, g/mol:	850.419331
ΔH_f, kcal/mol:	9.15
Dipole, Da:	2.51
IP(EA), eV:	-8.66(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-2-methylanilino]-2,2-dimethyl-4-sulfanylbutyl]piperidin-4-ol

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(=CC=C1)C2=C(N(C(=C2C(=O)NC3CN(C3)C)C)C)C4=CC=C(C=C4)Cl

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(=CC=C1)C2=C(N(C(=C2C(=O)NC3CN(C3)C)C)C)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):