Geometry & MOs

Info

ID:	425001
PubChem CID:	135124798
Reduced:	S2N5O5C26H35 (1)
Stoich.:	A2B5C5D26E35 (1)
Weight, g/mol:	549.171829
ΔH_f, kcal/mol:	-127.83
Dipole, Da:	4.97
IP(EA), eV:	-9.4(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[4-[[(1R)-4-[5-chloro-6-(oxan-4-yloxy)pyridin-3-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic 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

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(SC(=C3)[C@H](CCC4=CN(N=N4)CC)C(C)(C)C(=O)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

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(SC(=C3)[C@H](CCC4=CN(N=N4)CC)C(C)(C)C(=O)O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):