Geometry & MOs

Info

ID:	448403
PubChem CID:	135290672
Reduced:	O3N5F7C18H18 (1)
Stoich.:	A3B5C7D18E18 (1)
Weight, g/mol:	851.399345
ΔH_f, kcal/mol:	-411.3
Dipole, Da:	3.95
IP(EA), eV:	-9.71(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]methyl-[4-[4-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]ethynyl]phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]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@@H](C(=O)NNCC1=C(C=C(C=C1F)C2=NN(C=C2)C(F)F)F)NC(=O)O)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

CC(C)([C@@H](C(=O)NNCC1=C(C=C(C=C1F)C2=NN(C=C2)C(F)F)F)NC(=O)O)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):