Geometry & MOs

Info

ID:	313655
PubChem CID:	126616809
Reduced:	SCl2O2N3H19C22 (1)
Stoich.:	AB2C2D3E19F22 (1)
Weight, g/mol:	459.223452
ΔH_f, kcal/mol:	45.56
Dipole, Da:	7.16
IP(EA), eV:	-8.91(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]-3,3-difluorocyclobutan-1-amine

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)CCNC2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)C(=S)N)[N+](=O)[O-]

DOS

IR

Vibrations