Geometry & MOs

Info

ID:	378688
PubChem CID:	134224782
Reduced:	N3C11H21 (2)
Stoich.:	A3B11C21 (2)
Weight, g/mol:	440.11638
ΔH_f, kcal/mol:	-12.85
Dipole, Da:	3.46
IP(EA), eV:	-8.32(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-3H-azepin-2-one

Drug info:

PubChemData

Smile

CCCCN(C1CC(N(C(C1)(C)C)C)(C)C)C2=NC(=NC(=N2)NC)C(C)(C)C

DOS

IR

Vibrations