Geometry & MOs

Info

ID:	317416
PubChem CID:	126637438
Reduced:	O4N5C17H23 (1)
Stoich.:	A4B5C17D23 (1)
Weight, g/mol:	549.27399
ΔH_f, kcal/mol:	-103.42
Dipole, Da:	4.52
IP(EA), eV:	-8.46(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine

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(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)/N=C/N(C)C)CO)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(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=CC4=C(N=CN=C43)/N=C/N(C)C)CO)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):