Geometry & MOs

Info

ID:	82714
PubChem CID:	49856385
Reduced:	PN6O9C19H22 (1)
Stoich.:	AB6C9D19E22 (1)
Weight, g/mol:	412.149518
ΔH_f, kcal/mol:	-327.5
Dipole, Da:	6.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.266817
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-[(2-amino-4-oxo-1H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-hydroxybutanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)N[C@@H](CCO)C(=O)O)NCC2=CC3=C(NC(=NC3=O)N)N=C2.OP(=O)(O)[O-]

DOS

IR

Vibrations