Geometry & MOs

Info

ID:	159154
PubChem CID:	57261635
Reduced:	N3O5C26H31 (1)
Stoich.:	A3B5C26D31 (1)
Weight, g/mol:	420.14337
ΔH_f, kcal/mol:	-96.54
Dipole, Da:	7.87
IP(EA), eV:	-9.44(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-2-hydroxybenzoic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)CCC(=O)NCC(CCC2=CC=CC=C2)(C3=NC4=C(O3)C=CC(=C4)[N+](=O)[O-])O

DOS

IR

Vibrations