Geometry & MOs

Info

ID:	234139
PubChem CID:	92297804
Reduced:	O3N6C31H36 (1)
Stoich.:	A3B6C31D36 (1)
Weight, g/mol:	536.220575
ΔH_f, kcal/mol:	12.58
Dipole, Da:	7.39
IP(EA), eV:	-9.01(-1.13)
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-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-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=C2C(=CC=C1)C=C(C(=O)N2)[C@H](C3=NN=NN3CCOC)N(CC4=CC=C(C=C4)C(C)(C)C)CC5=CC=CO5

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=C2C(=CC=C1)C=C(C(=O)N2)[C@H](C3=NN=NN3CCOC)N(CC4=CC=C(C=C4)C(C)(C)C)CC5=CC=CO5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):