Geometry & MOs

Info

ID:	410241
PubChem CID:	135083032
Reduced:	NOC20H21 (2)
Stoich.:	ABC20D21 (2)
Weight, g/mol:	350.199428
ΔH_f, kcal/mol:	32.39
Dipole, Da:	7.77
IP(EA), eV:	-7.99(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-6-[[[(1S,3R)-2,2,3-trimethyl-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclopentyl]amino]methylidene]cyclohexa-2,4-dien-1-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

C1C[C@@H]([C@H](CC1)N/C=C/2\C(=O)C3=CC=C2CCC4=CC=C(C=C4)CC3)N/C=C/5\C(=O)C6=CC=C5CCC7=CC=C(C=C7)CC6

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

C1C[C@@H]([C@H](CC1)N/C=C/2\C(=O)C3=CC=C2CCC4=CC=C(C=C4)CC3)N/C=C/5\C(=O)C6=CC=C5CCC7=CC=C(C=C7)CC6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):