Geometry & MOs

Info

ID:	299298
PubChem CID:	117682525
Reduced:	NOH30C33 (2)
Stoich.:	ABC30D33 (2)
Weight, g/mol:	429.130026
ΔH_f, kcal/mol:	70.36
Dipole, Da:	0.96
IP(EA), eV:	-7.73(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3aS,7aS)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]phenyl] formate

Drug info:

PubChemData

Smile

CC1=C2C3=C(C(=CC=C3)N(C4=C5C=CC6=C7C5=C(C=CC7=C(C=C6)N(C8=CC=CC9=C8OC3=C(C=CC(=C93)C)C(C)(C)C)C3=CC(=CC(=C3)C)C)C=C4)C3=CC(=CC(=C3)C)C)OC2=C(C=C1)C(C)(C)C

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=C2C3=C(C(=CC=C3)N(C4=C5C=CC6=C7C5=C(C=CC7=C(C=C6)N(C8=CC=CC9=C8OC3=C(C=CC(=C93)C)C(C)(C)C)C3=CC(=CC(=C3)C)C)C=C4)C3=CC(=CC(=C3)C)C)OC2=C(C=C1)C(C)(C)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=C2C3=C(C(=CC=C3)N(C4=C5C=CC6=C7C5=C(C=CC7=C(C=C6)N(C8=CC=CC9=C8OC3=C(C=CC(=C93)C)C(C)(C)C)C3=CC(=CC(=C3)C)C)C=C4)C3=CC(=CC(=C3)C)C)OC2=C(C=C1)C(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):