Geometry & MOs

Info

ID:	228696
PubChem CID:	87565560
Reduced:	NO4C9H16 (2)
Stoich.:	AB4C9D16 (2)
Weight, g/mol:	915.307344
ΔH_f, kcal/mol:	-389.2
Dipole, Da:	5.58
IP(EA), eV:	-9.99(0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-chloro-2-[2-(methylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]-4-[4-[4-chloro-2-(2-methylsulfanylpyrimidin-5-yl)phenyl]piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)-3-oxo-2-pyrrolo[2,3-b]pyridin-1-ylbutanal

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

CCC(C)[C@@H](C(=O)OCC(COC(=O)CC(=O)O)OC(=O)[C@H](C(C)CC)N)N

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

CCC(C)[C@@H](C(=O)OCC(COC(=O)CC(=O)O)OC(=O)[C@H](C(C)CC)N)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):