Geometry & MOs

Info

ID:	377182
PubChem CID:	134223220
Reduced:	FOSN9C23H32 (1)
Stoich.:	ABCD9E23F32 (1)
Weight, g/mol:	524.302351
ΔH_f, kcal/mol:	30.73
Dipole, Da:	8.2
IP(EA), eV:	-8.74(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-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

CC1(C[C@@H](C[C@H]2N1CCC2)NC3=NC(=NC=C3F)NC4=CC(=CC=C4)N5C(=NNN5)SCCO)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

CC1(C[C@@H](C[C@H]2N1CCC2)NC3=NC(=NC=C3F)NC4=CC(=CC=C4)N5C(=NNN5)SCCO)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):