Geometry & MOs

Info

ID:	230545
PubChem CID:	87571317
Reduced:	ClNO8C15H28 (1)
Stoich.:	ABC8D15E28 (1)
Weight, g/mol:	1002.404954
ΔH_f, kcal/mol:	-211.83
Dipole, Da:	15.44
IP(EA), eV:	-11.41(-2.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridin-3-yl]-3-ethyl-2-(2-methoxyethyl)-4H-pyrazolo[4,3-d]pyrimidin-7-one

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

CC1C[N+]1(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.[O-]Cl(=O)(=O)=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

CC1C[N+]1(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):