5-chloro-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene hydrochloride

• ChemBase ID: 183085
• Molecular Formular: C18H20Cl2N2
• Molecular Mass: 335.2708
• Monoisotopic Mass: 334.10035401
• SMILES: c12c(c3c([nH]1)cccc3)CCN1C2C2C(C1)CC=C(C2)Cl.Cl
• Canonical SMILES: ClC1=CCC2C(C1)C1N(C2)CCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C18H19ClN2.ClH/c19-12-6-5-11-10-21-8-7-14-13-3-1-2-4-16(13)20-17(14)18(21)15(11)9-12;/h1-4,6,11,15,18,20H,5,7-10H2;1H
• InChIKey: NEZIWRLBFZOZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaene hydrochloride
• IUPAC Traditional name: 5-chloro-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaene hydrochloride

Database IDs

• PubChem SID: 164238995
• PubChem CID: 52993283

CALCULATED PROPERTIES

• Acid pKa: 16.368681
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.34507743
• LogD (pH = 7.4): 2.0717802
• Log P: 3.3131497
• Molar Refractivity: 88.4153 cm^3
• Polarizability: 34.818436 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds