Geometry & MOs

Info

ID:	313622
PubChem CID:	126616720
Reduced:	ClSN4O4C24H27 (1)
Stoich.:	ABC4D4E24F27 (1)
Weight, g/mol:	434.190675
ΔH_f, kcal/mol:	-68.44
Dipole, Da:	8.58
IP(EA), eV:	-8.95(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine

Drug info:

PubChemData

Smile

CCOC(=O)N1C2CCC1CC(C2)NC3=C(C=CC(=C3)C(C4=CC=C(C=C4)Cl)C(=S)N)[N+](=O)[O-]

DOS

IR

Vibrations