Molecule

ID:59112

General Information

Structure

MolImage

Molecular Formula

C₇H₅NO₂

Molecular Mass

135.1201

Exact Mass

135.03202841

Charge

0

InChI

InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H

InChIKey

XHPDHXXZBWDFIB-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cccc(c1O)O

Isomeric Smiles

N#Cc1c(c(O)ccc1)O

Calculated Properties

JChem

Acid pKa

8.147376

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

1.2212418

LogD (pH = 7.4)

1.1513237

Log P

1.2222114

Molar Refractivity

35.7414

Polarizability

13.388414

Polar Surface Area

64.25

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity