20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5,7(22),10,12(21),15,17(20)-hexaene

• ChemBase ID: 126712
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: N1=C2CC/C/1=C/C1=N/C(=C\C3=NC(C4N/C(=C/2)/CC4)CC3)/CC1
• Canonical SMILES: C1C/C/2=C/C3=N/C(=C\C4=NC(C5N/C(=C/C1=N2)/CC5)CC4)/CC3
• InChI: InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-19,22H,1-8H2
• InChIKey: WUPRCGRRQUZFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5,7(22),10,12(21),15,17(20)-hexaene
• IUPAC Traditional name: 20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5,7(22),10,12(21),15,17(20)-hexaene
• Synonyms: Corrin

Database IDs

• CAS Number: 262-76-0
• PubChem SID: 162221040
• PubChem CID: 6438343
• CHEBI ID: 33221
• Chemspider ID: 16736705
• Wikipedia Title: Corrin

CALCULATED PROPERTIES

• Acid pKa: 17.27061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -7.639731
• LogD (pH = 7.4): -3.127672
• Log P: 1.478859
• Molar Refractivity: 96.0413 cm^3
• Polarizability: 34.676643 Å^3
• Polar Surface Area: 49.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true