Geometry & MOs

Info

ID:	425970
PubChem CID:	135133854
Reduced:	SCl2O3N6C33H36 (1)
Stoich.:	AB2C3D6E33F36 (1)
Weight, g/mol:	528.155781
ΔH_f, kcal/mol:	-45.06
Dipole, Da:	5.1
IP(EA), eV:	-8.45(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[(Z)-amino-[4-cyano-5-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrol-2-ylidene]methyl]methanimidamide

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](C1=CC(=CC=C1)Cl)N2CCN3C=C(C=C3C2=O)C4=NC(=NC=C4C)NC5=C(C=C(C=C5)C6CCN(CC6)S(=O)(=O)C)Cl

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](C1=CC(=CC=C1)Cl)N2CCN3C=C(C=C3C2=O)C4=NC(=NC=C4C)NC5=C(C=C(C=C5)C6CCN(CC6)S(=O)(=O)C)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):