Geometry & MOs

Info

ID:	393852
PubChem CID:	135021827
Reduced:	PN3O31C46H78 (1)
Stoich.:	AB3C31D46E78 (1)
Weight, g/mol:	253.121512
ΔH_f, kcal/mol:	-1444.12
Dipole, Da:	12.85
IP(EA), eV:	-9.68(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-1-(3-methylphenyl)ethanol

Drug info:

Smile

C[C@@H]1[C@H](C[C@H](C(O1)O[C@@H]2C(O[C@H](C(C2O[C@H]3C(C([C@@H]4C(O3)COP(=O)(O4)O)O)OC5[C@H](C[C@H]([C@@H](O5)C)O)O)NC(=O)C)O[C@@H]6C(C([C@@H](OC6C(=O)O)OC7[C@@H](C(O[C@H](C7NC(=O)C)OCCOCCOCCN)C)O)O)O)CO)O)O

DOS

IR

Vibrations