Geometry & MOs

Info

ID:	312757
PubChem CID:	126608263
Reduced:	SO3N5H11C16 (1)
Stoich.:	AB3C5D11E16 (1)
Weight, g/mol:	893.399978
ΔH_f, kcal/mol:	-29.89
Dipole, Da:	2.16
IP(EA), eV:	-8.64(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid

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

C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=C(C3=C(S2)N=C(C(=C3)C#N)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

C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=C(C3=C(S2)N=C(C(=C3)C#N)N)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):