Geometry & MOs

Info

ID:	314765
PubChem CID:	126623029
Reduced:	O3F4N8H26C27 (1)
Stoich.:	A3B4C8D26E27 (1)
Weight, g/mol:	318.093975
ΔH_f, kcal/mol:	-198.01
Dipole, Da:	7.01
IP(EA), eV:	-9.08(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,5S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

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=CN(N=C1NC(=O)[C@@H]2C[C@H](CN2C(=O)CN3C4=C(C=C(C=C4)C5=CN=C(N=C5)C)C(=N3)C(=O)C)F)CC(F)(F)F

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=CN(N=C1NC(=O)[C@@H]2C[C@H](CN2C(=O)CN3C4=C(C=C(C=C4)C5=CN=C(N=C5)C)C(=N3)C(=O)C)F)CC(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):