Geometry & MOs

Info

ID:	43749
PubChem CID:	10321735
Reduced:	SN2O4H18C26 (1)
Stoich.:	AB2C4D18E26 (1)
Weight, g/mol:	454.131091
ΔH_f, kcal/mol:	-57.38
Dipole, Da:	5.54
IP(EA), eV:	-8.36(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]sulfonylamino]propanoic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N(C3=CC4=C(C=C32)C(=O)NC5=CC=CC=C54)S(=O)(=O)C6=CC=CC=C6

DOS

IR

Vibrations