Geometry & MOs

Info

ID:	234042
PubChem CID:	92297595
Reduced:	SO4N6C28H28 (1)
Stoich.:	AB4C6D28E28 (1)
Weight, g/mol:	536.220575
ΔH_f, kcal/mol:	-61.59
Dipole, Da:	5.04
IP(EA), eV:	-8.93(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-5-N-[(1R)-1-[4-(dimethylamino)phenyl]-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide

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=CC(=CC=C1)N([C@@H](C2=CC3=C(C=C2)N=CC=C3)C(=O)NC[C@H]4CCCO4)C(=O)C5=C(C(=NS5)C(=O)N)N

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=CC(=CC=C1)N([C@@H](C2=CC3=C(C=C2)N=CC=C3)C(=O)NC[C@H]4CCCO4)C(=O)C5=C(C(=NS5)C(=O)N)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):