(1S,5R,13R,14S,17R)-10,14-dihydroxy-4-methyl-12-oxa-4λ5-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-4-one

• ChemBase ID: 128456
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: C[N+]1([O-])CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O
• Canonical SMILES: O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N+](CC3)([O-])C)ccc1O
• InChI: InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1
• InChIKey: AMAPEXTUMXQULJ-APQDOHRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,14S,17R)-10,14-dihydroxy-4-methyl-12-oxa-4λ^5-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-4-one
• IUPAC Traditional name: morphine-N-oxide
• Synonyms: Morphine-N-oxide

Database IDs

• CAS Number: 639-46-3
• EC Number: 211-355-8
• PubChem SID: 162222763
• PubChem CID: 5362459
• Chemspider ID: 4515047
• KEGG ID: C11786
• Wikipedia Title: Morphine-N-oxide

CALCULATED PROPERTIES

• Acid pKa: 9.807915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.072523996
• LogD (pH = 7.4): 0.07099727
• Log P: 0.072682045
• Molar Refractivity: 82.1673 cm^3
• Polarizability: 31.012398 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true