Geometry & MOs

Info

ID:	436487
PubChem CID:	135204188
Reduced:	FO4N8C28H33 (1)
Stoich.:	AB4C8D28E33 (1)
Weight, g/mol:	539.208116
ΔH_f, kcal/mol:	-86.3
Dipole, Da:	10.09
IP(EA), eV:	-8.63(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-2-methyl-1,3-benzoxazole-5-carboxamide

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

C[C@H]1CC[C@H](CN1C(=O)CO)NC2=NNC3=NC=CC(=C32)C4=CC(=C(C=C4)CNC(=O)C5=NOC(=N5)C(C)(C)C)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

C[C@H]1CC[C@H](CN1C(=O)CO)NC2=NNC3=NC=CC(=C32)C4=CC(=C(C=C4)CNC(=O)C5=NOC(=N5)C(C)(C)C)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):