(2R,7R)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

• ChemBase ID: 127286
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1c2c3c(cccc3[nH]1)[C@@H]1[C@H](NCCC1)C2
• Canonical SMILES: C1CN[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
• InChI: InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1
• InChIKey: RHGUXDUPXYFCTE-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7R)-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),9,12,14-tetraene
• IUPAC Traditional name: ergoline
• Synonyms: Ergoline

Database IDs

• CAS Number: 478-88-6
• PubChem SID: 162221607
• PubChem CID: 6857537
• CHEBI ID: 38484
• Chemspider ID: 5256873
• Wikipedia Title: Ergoline

CALCULATED PROPERTIES

• Acid pKa: 17.35532
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.874576
• LogD (pH = 7.4): -0.36023512
• Log P: 2.354682
• Molar Refractivity: 65.4683 cm^3
• Polarizability: 26.576084 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true