Geometry & MOs

Info

ID:	434881
PubChem CID:	135175909
Reduced:	SN4O4C23H28 (1)
Stoich.:	AB4C4D23E28 (1)
Weight, g/mol:	456.183127
ΔH_f, kcal/mol:	-77.6
Dipole, Da:	3.67
IP(EA), eV:	-9.26(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)propan-1-one

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=NOC(=C1)[C@@H](C)C(=O)N2C[C@@H](C[C@H]2C(NCC3=CC=C(C=C3)C4=C(N=CS4)C)O)O

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=NOC(=C1)[C@@H](C)C(=O)N2C[C@@H](C[C@H]2C(NCC3=CC=C(C=C3)C4=C(N=CS4)C)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):