Geometry & MOs

Info

ID:	441328
PubChem CID:	135234132
Reduced:	OSN3C14H16 (2)
Stoich.:	ABC3D14E16 (2)
Weight, g/mol:	571.182416
ΔH_f, kcal/mol:	-1.18
Dipole, Da:	4.78
IP(EA), eV:	-8.13(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[5-[[2-(3-cyanophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]methyl N'-[2-(3-cyanophenyl)acetyl]carbamimidothioate

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=CC(=CC=C1)CC(=O)NC2=NNC(S2)[C@@H]3CCC[C@H](C3)C4=NN=C(S4)NC(=O)CC5=CC=CC(=C5)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=CC(=CC=C1)CC(=O)NC2=NNC(S2)[C@@H]3CCC[C@H](C3)C4=NN=C(S4)NC(=O)CC5=CC=CC(=C5)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):