Geometry & MOs

Info

ID:	441309
PubChem CID:	135234081
Reduced:	SO2N4C19H28 (1)
Stoich.:	AB2C4D19E28 (1)
Weight, g/mol:	629.260666
ΔH_f, kcal/mol:	-42.63
Dipole, Da:	1.91
IP(EA), eV:	-9.04(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(dimethylamino)phenyl]-N-[2-[(1S,3S)-3-[5-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1-thia-3-azacyclohepta-2,5,6-trien-7-yl]acetamide

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

CCOC1=CC(=NC=C1)CC(=O)NCS/C(=N\N=C)/C2CCC[C@@H](C2)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

CCOC1=CC(=NC=C1)CC(=O)NCS/C(=N\N=C)/C2CCC[C@@H](C2)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):