14-hydrazinylidene-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10,17-diol

• ChemBase ID: 128539
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C=CCN1CCC23C4/C(=N/N)/CCC2(C1Cc1c3c(c(cc1)O)O4)O
• Canonical SMILES: C=CCN1CCC23C4(C1Cc1c3c(OC2/C(=N/N)/CC4)c(cc1)O)O
• InChI: InChI=1S/C19H23N3O3/c1-2-8-22-9-7-18-15-11-3-4-13(23)16(15)25-17(18)12(21-20)5-6-19(18,24)14(22)10-11/h2-4,14,17,23-24H,1,5-10,20H2
• InChIKey: XQQRNWNMEFUSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-hydrazinylidene-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-triene-10,17-diol
• IUPAC Traditional name: naloxazone
• Synonyms: Naloxone- 6-hydrazone; Naloxazone

Database IDs

• CAS Number: 73674-85-8
• PubChem SID: 162222846
• PubChem CID: 9576788; 57485860
• CHEMBL: 354010
• Wikipedia Title: Naloxazone

CALCULATED PROPERTIES

• Acid pKa: 7.408018
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4850514
• LogD (pH = 7.4): 0.025988877
• Log P: 0.3167077
• Molar Refractivity: 95.2634 cm^3
• Polarizability: 36.538757 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true