Geometry & MOs

Info

ID:	322669
PubChem CID:	126670767
Reduced:	O4F5N6H25C28 (1)
Stoich.:	A4B5C6D25E28 (1)
Weight, g/mol:	518.271548
ΔH_f, kcal/mol:	-313.35
Dipole, Da:	6.2
IP(EA), eV:	-9.01(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(benzylamino)cyclohexyl]-ethylamino]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6,7-dihydrothieno[3,2-c]pyridin-4-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=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(C)O)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=C(C(=CC=C5)OC(F)(F)F)F)F

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=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(C)O)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=C(C(=CC=C5)OC(F)(F)F)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):