Geometry & MOs

Info

ID:	84546
PubChem CID:	49867660
Reduced:	S3N8O8H18C21 (1)
Stoich.:	A3B8C8D18E21 (1)
Weight, g/mol:	493.378061
ΔH_f, kcal/mol:	-155.56
Dipole, Da:	3.64
IP(EA), eV:	-8.4(-2.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1,6-dimethyl-2H-quinolin-4-yl)amino]-N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]cyclohexane-1-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

C1=CC2=N/C(=C/3\NC(=CS3)C(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)/SC2=CC1=O

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

C1=CC2=N/C(=C/3\NC(=CS3)C(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)/SC2=CC1=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):