Geometry & MOs

Info

ID:	127413
PubChem CID:	51001312
Reduced:	N2O2H10C11 (2)
Stoich.:	A2B2C10D11 (2)
Weight, g/mol:	469.222623
ΔH_f, kcal/mol:	-27.82
Dipole, Da:	4.98
IP(EA), eV:	-8.84(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]carbamoylamino]phenyl]acetamide

Drug info:

PubChemData

Smile

CN.C1=C/C(=C\2/N/C(=C\3/C=CC=CC3=O)/N(N2)C4=CC=C(C=C4)C(=O)O)/C(=O)C=C1

DOS

IR

Vibrations