CAS 42438-90-4|(3S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid|(3S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid|(3S)-2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid|2,3,4,9-...

General Information

Structure

Molecular Formula

C₁₂H₁₂N₂O₂

Molecular Mass

216.23588

Exact Mass

216.08987763

Charge

InChI

InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1

InChIKey

FSNCEEGOMTYXKY-JTQLQIEISA-N

Canonic Smiles

OC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2

Isomeric Smiles

c1ccc2[nH]c3c(c2c1)C[C@H](NC3)C(=O)O

Calculated Properties

JChem

Acid pKa

1.9711947

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1884582

LogD (pH = 7.4)

-1.1982559

Log P

-1.1886015

Molar Refractivity

59.4095

Polarizability

24.19955

Polar Surface Area

65.12

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(3S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

IUPAC name

(3S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Synonyms

(3S)-2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid2,3,4,9-四氢-1H-β-咔啉-3-羧酸(S)-(-)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid(S)-(-)-2,3,4,9-四氢-1H-吡啶[3,4-b]吲哚-3-羧酸2,3,4,9-Tetrahydro-1H-β-carboline-3-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties