Geometry & MOs

Info

ID:	228608
PubChem CID:	87565406
Reduced:	O2F6N7C23H27 (1)
Stoich.:	A2B6C7D23E27 (1)
Weight, g/mol:	507.175869
ΔH_f, kcal/mol:	-283.07
Dipole, Da:	4.05
IP(EA), eV:	-8.72(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride

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

CCN1CCN(CC1)C2=CC=CC(=C2C3=NC4=C(C=C3)C(N(C(N4OC(=O)C(F)(F)F)N)C)N)C(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

CCN1CCN(CC1)C2=CC=CC(=C2C3=NC4=C(C=C3)C(N(C(N4OC(=O)C(F)(F)F)N)C)N)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):