Geometry & MOs

Info

ID:	226244
PubChem CID:	87350218
Reduced:	FO4N6C57H57 (1)
Stoich.:	AB4C6D57E57 (1)
Weight, g/mol:	529.180661
ΔH_f, kcal/mol:	-20.88
Dipole, Da:	4.47
IP(EA), eV:	-8.4(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 4-[[1-[4-[(carbamoylamino)-sulfonylmethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

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=NC=CC(=C1)C2=CC=C(C=C2)N(C(=O)[C@@H](C)C3=CC=C(C=C3)NCC4CC4)N(C5=CC(=C(C=C5)C6=CC(=NC=C6)C)OC)C(=O)[C@@H](C)C7=CC(=CC(=C7)C8=CC=C(C=C8)N9CCOCC9)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=NC=CC(=C1)C2=CC=C(C=C2)N(C(=O)[C@@H](C)C3=CC=C(C=C3)NCC4CC4)N(C5=CC(=C(C=C5)C6=CC(=NC=C6)C)OC)C(=O)[C@@H](C)C7=CC(=CC(=C7)C8=CC=C(C=C8)N9CCOCC9)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):