CAS 105956-99-8|CAS 105956-97-6|7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid|7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-o...

General Information

Structure

Molecular Formula

C₁₇H₁₇ClFN₃O₃

Molecular Mass

365.7865832

Exact Mass

365.09424732

Charge

InChI

InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)

InChIKey

QGPKADBNRMWEQR-UHFFFAOYSA-N

Canonic Smiles

NC1CCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1

Isomeric Smiles

n1(c2c(c(=O)c(c1)C(=O)O)cc(c(c2Cl)N1CC(CC1)N)F)C1CC1

Calculated Properties

JChem

Acid pKa

5.6438313

H Acceptors

H Donor

LogD (pH = 5.5)

-0.6981428

LogD (pH = 7.4)

-0.4184696

Log P

-0.42088926

Molar Refractivity

92.5052

Polarizability

34.219612

Polar Surface Area

86.87

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid7-(3-Amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid HydrochlorideClinafloxacin HydrochlorideCI 960M 1091KR 11095Clinafloxacin (PD127391)

IUPAC name

7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

IUPAC Traditional name

clinafloxacin

Names and Identifiers

Registration numbers

CAS Number

105956-99-8105956-97-6

PubChem CID

60063

PubChem SID

162215800