Geometry & MOs

Info

ID:	10224
PubChem CID:	99111
Reduced:	N5O6C22H23 (1)
Stoich.:	A5B6C22D23 (1)
Weight, g/mol:	453.164833
ΔH_f, kcal/mol:	-197.47
Dipole, Da:	7.81
IP(EA), eV:	-8.97(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CN(CC1=CC2=C(C=C1)NC(=NC2=O)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

DOS

IR

Vibrations