Geometry & MOs

Info

ID:	49266
PubChem CID:	11532454
Reduced:	ClS2N4O4H13C18 (1)
Stoich.:	AB2C4D4E13F18 (1)
Weight, g/mol:	449.169919
ΔH_f, kcal/mol:	26.48
Dipole, Da:	6.39
IP(EA), eV:	-9.36(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(S2)SCC(=O)NN3C(C(C3=O)Cl)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations