Geometry & MOs

Info

ID:	230152
PubChem CID:	87570307
Reduced:	SCl2N5O5C26H32 (1)
Stoich.:	AB2C5D5E26F32 (1)
Weight, g/mol:	325.117489
ΔH_f, kcal/mol:	-120.16
Dipole, Da:	6.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759364
Charge, e:	0

Chem-info

IUPAC name:

3-(2-amino-4-ethoxypteridin-6-yl)-4-methoxybenzaldehyde

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1C(=O)N(CC[C@@H](C)N2CCC(CC2)N(CC3=CSC=C3)C(=O)CN4CCOC4=O)[O-])Cl)Cl

DOS

IR

Vibrations