Geometry & MOs

Info

ID:	436581
PubChem CID:	135205623
Reduced:	ClN2O5C24H29 (1)
Stoich.:	AB2C5D24E29 (1)
Weight, g/mol:	541.169622
ΔH_f, kcal/mol:	-163.7
Dipole, Da:	7.31
IP(EA), eV:	-8.74(-0.82)
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]-1,3-benzothiazole-5-carboxamide

Drug info:

PubChemData

Smile

CCCC(C(=O)OC(C)(C)C)N1C=C(C(=CC1=O)C2=C(C=CC(=C2)Cl)C3=NOCC3)OC

DOS

IR

Vibrations