Geometry & MOs

Info

ID:	444878
PubChem CID:	135263797
Reduced:	NO2C15H21 (1)
Stoich.:	AB2C15D21 (1)
Weight, g/mol:	280.072703
ΔH_f, kcal/mol:	-14.52
Dipole, Da:	7.5
IP(EA), eV:	-9.41(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-6-yl)carbamic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CC[C@]2(C=C(C(=O)C([C@@H]2O1)(C)C)C#N)C

DOS

IR

Vibrations