Geometry & MOs

Info

ID:	326754
PubChem CID:	126688136
Reduced:	SO6N7C17H19 (1)
Stoich.:	AB6C7D17E19 (1)
Weight, g/mol:	678.294152
ΔH_f, kcal/mol:	-140.05
Dipole, Da:	5.92
IP(EA), eV:	-10.06(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

hexyl (NZ)-N-[amino-[3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]carbamate

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

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)CNC(=O)C4=CN=CC=C4)COS(=O)(=O)N)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

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)CNC(=O)C4=CN=CC=C4)COS(=O)(=O)N)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):