Geometry & MOs

Info

ID:	180184
PubChem CID:	76592914
Reduced:	FO2N9C38H50 (1)
Stoich.:	AB2C9D38E50 (1)
Weight, g/mol:	654.388011
ΔH_f, kcal/mol:	-39.58
Dipole, Da:	6.52
IP(EA), eV:	-8.37(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[3-(1,2-dimethylpyridin-1-ium-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

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

CC1CN(CCN1C(=O)CN2CCC(C2)(C(=O)NC3CCC4C(C3)C(NN4)C5=CC=C(C=C5)F)N(C)C)C6=CC=C(C=C6)C7=NC=C(C=N7)C

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

CC1CN(CCN1C(=O)CN2CCC(C2)(C(=O)NC3CCC4C(C3)C(NN4)C5=CC=C(C=C5)F)N(C)C)C6=CC=C(C=C6)C7=NC=C(C=N7)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):