Geometry & MOs

Info

ID:	377184
PubChem CID:	134223222
Reduced:	FO3N8C27H37 (1)
Stoich.:	AB3C8D27E37 (1)
Weight, g/mol:	539.276864
ΔH_f, kcal/mol:	-96.98
Dipole, Da:	4.02
IP(EA), eV:	-8.67(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[[4-[[(7S,8aS)-3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(3-hydroxycyclobutyl)oxyphenyl]-4-methyltetrazol-5-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(=C(C=C4)OC)N5C=NN(C5=O)CC(C)(C)O)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(=C(C=C4)OC)N5C=NN(C5=O)CC(C)(C)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):