Geometry & MOs

Info

ID:	433326
PubChem CID:	135173463
Reduced:	NOC12H27 (1)
Stoich.:	ABC12D27 (1)
Weight, g/mol:	763.276373
ΔH_f, kcal/mol:	-102.37
Dipole, Da:	3.37
IP(EA), eV:	-8.95(2.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfanylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

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[C@@H](C(C(C)C)O)NC(C)C

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[C@@H](C(C(C)C)O)NC(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):