5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol

• ChemBase ID: 4259
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: Oc1nccc2c(cccc12)S(=O)(=O)N1CCCNCC1
• Canonical SMILES: Oc1nccc2c1cccc2S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
• InChIKey: ZAVGJDAFCZAWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol
• IUPAC Traditional name: 5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol
• Synonyms: HYDROXYFASUDIL

Database IDs

• PubChem SID: 160967691; 46508609
• PubChem CID: 3064778

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.086961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8469429
• LogD (pH = 7.4): -0.1131061
• Log P: 0.61335665
• Molar Refractivity: 80.2178 cm^3
• Polarizability: 32.829594 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.04
• LOG S: -2.67
• Solubility (Water): 6.59e-01 g/l

DETAILS

DrugBank - DB04707

Drug information: experimental