Geometry & MOs

Info

ID:	309628
PubChem CID:	126551170
Reduced:	ClOSN7C27H30 (1)
Stoich.:	ABCD7E27F30 (1)
Weight, g/mol:	413.118943
ΔH_f, kcal/mol:	92.29
Dipole, Da:	7.68
IP(EA), eV:	-8.22(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

Drug info:

PubChemData

Smile

CCC1=C(C2=C(N1)N=C(N=C2N3CC[C@@H](C3)N)SC4=CC5=C(C=C4)N(C=C(C5=O)C#C)CCN(C)C)Cl

DOS

IR

Vibrations