Geometry & MOs

Info

ID:	312217
PubChem CID:	126603645
Reduced:	SF2O5N7C33H39 (1)
Stoich.:	AB2C5D7E33F39 (1)
Weight, g/mol:	713.28071
ΔH_f, kcal/mol:	-225.37
Dipole, Da:	6.65
IP(EA), eV:	-8.5(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[2-(2,6-difluoro-4-methoxyphenyl)-4-[hydroxy-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]amino]methyl]-1,3-thiazol-5-yl]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

CC(C)(C)OC(=O)NC1=C(N=C(S1)C2=C(C=C(C=C2)F)F)C(NC3=C(N(N=C3)C)N4CCC[C@H](CC4)NC(=O)OCC5=CC=CC=C5)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

CC(C)(C)OC(=O)NC1=C(N=C(S1)C2=C(C=C(C=C2)F)F)C(NC3=C(N(N=C3)C)N4CCC[C@H](CC4)NC(=O)OCC5=CC=CC=C5)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):