Geometry & MOs

Info

ID:	427397
PubChem CID:	135158283
Reduced:	O5N6C29H34 (1)
Stoich.:	A5B6C29D34 (1)
Weight, g/mol:	642.247183
ΔH_f, kcal/mol:	-83.72
Dipole, Da:	10.39
IP(EA), eV:	-8.02(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]ethenesulfonamide

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

CO[C@@H]1C[C@H]([C@@H]([C@H](O1)CN2C=C(N=N2)CNC(=O)/C(=C/C3=CC4=C(C=C3)C=C(C=C4)N5CCCCC5)/C#N)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

CO[C@@H]1C[C@H]([C@@H]([C@H](O1)CN2C=C(N=N2)CNC(=O)/C(=C/C3=CC4=C(C=C3)C=C(C=C4)N5CCCCC5)/C#N)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):