Geometry & MOs

Info

ID:	180307
PubChem CID:	76612845
Reduced:	BN2O4C23H31 (1)
Stoich.:	AB2C4D23E31 (1)
Weight, g/mol:	534.17025
ΔH_f, kcal/mol:	-145.92
Dipole, Da:	5.89
IP(EA), eV:	-8.77(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[4-[3-[(2-amino-3-hydroxybutanoyl)amino]propylamino]-5-bromopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

Drug info:

PubChemData

Smile

B1(CO1)NC(CC2=CC=C(C=C2)OCCCC)C(=O)NCCC3=CC=C(C=C3)OC

DOS

IR

Vibrations