Geometry & MOs

Info

ID:	161577
PubChem CID:	57392036
Reduced:	SN9O13C44H53 (1)
Stoich.:	AB9C13D44E53 (1)
Weight, g/mol:	283.095691
ΔH_f, kcal/mol:	-503.44
Dipole, Da:	13.54
IP(EA), eV:	-8.63(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-[(4-hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol

Drug info:

Smile

CC(C(C(=O)N/C=C/1\C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)C(CC5=CC(=CC=C5)OC(=O)C)NC(=O)C

DOS

IR

Vibrations