Geometry & MOs

Info

ID:	431176
PubChem CID:	135171246
Reduced:	ON2C13H17 (2)
Stoich.:	AB2C13D17 (2)
Weight, g/mol:	603.261232
ΔH_f, kcal/mol:	-36.63
Dipole, Da:	1.76
IP(EA), eV:	-8.6(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[2-chloro-3-[[(3Z,5E)-5-[(2-hydroxyethylamino)methyl]-2-methylidenehepta-3,5-dienoyl]amino]phenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-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

CCN(C1CCC[C@H](C1)NC(C)(C)C2=CC=C(C=C2)OC)C(=O)C3=CC4=C(N3)C=CC=N4

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

CCN(C1CCC[C@H](C1)NC(C)(C)C2=CC=C(C=C2)OC)C(=O)C3=CC4=C(N3)C=CC=N4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):