Geometry & MOs

Info

ID:	234179
PubChem CID:	92297875
Reduced:	O4N7C29H29 (1)
Stoich.:	A4B7C29D29 (1)
Weight, g/mol:	536.144216
ΔH_f, kcal/mol:	11.88
Dipole, Da:	8.88
IP(EA), eV:	-8.9(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-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

C1CCC(C1)N2C(=NN=N2)[C@@H](C3=CC4=CC5=C(C=C4NC3=O)OCCO5)N(CC6=CN=CC=C6)CC7=CC=CO7

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

C1CCC(C1)N2C(=NN=N2)[C@@H](C3=CC4=CC5=C(C=C4NC3=O)OCCO5)N(CC6=CN=CC=C6)CC7=CC=CO7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):