Geometry & MOs

Info

ID:	433698
PubChem CID:	135173838
Reduced:	OSN6C33H36 (1)
Stoich.:	ABC6D33E36 (1)
Weight, g/mol:	483.230411
ΔH_f, kcal/mol:	88.54
Dipole, Da:	2.91
IP(EA), eV:	-8.16(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(5-methyl-1H-pyrazol-3-yl)butanoyl]pyrrolidine-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

CC1=C(C=CC=C1C2=NC3=C(S2)CNCC3)C4=C(C(=CC=C4)NC5=NC=CC6C5N=CC(=C6)CN7CC[C@@H](C7)O)C

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=C(C=CC=C1C2=NC3=C(S2)CNCC3)C4=C(C(=CC=C4)NC5=NC=CC6C5N=CC(=C6)CN7CC[C@@H](C7)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):