Geometry & MOs

Info

ID:	82441
PubChem CID:	49856034
Reduced:	O5N8C40H40 (1)
Stoich.:	A5B8C40D40 (1)
Weight, g/mol:	382.098728
ΔH_f, kcal/mol:	-60.43
Dipole, Da:	8.91
IP(EA), eV:	-8.72(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[hydroxy-(3-methoxynaphthalen-2-yl)methyl]carbamothioylamino]benzoic acid

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)C5=CC6=C(C=C5)N=C(N6)[C@@H]7CCCN7C(=O)N(C8=CC=CC=C8)NC(=O)OC)O

DOS

IR

Vibrations