Molecule

ID:59909

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClO₃
Molecular Mass
250.67764
Exact Mass
250.03967189
Charge
0
InChI
InChI=1S/C13H11ClO3/c14-10-5-9-7-3-1-2-4-8(7)13(16)17-12(9)6-11(10)15/h5-6,15H,1-4H2
InChIKey
PIZFKAWPTPSHFH-UHFFFAOYSA-N
Canonic Smiles
Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
Isomeric Smiles
c12c3c(oc(=O)c1CCCC2)cc(c(c3)Cl)O
Calculated Properties
JChem
Acid pKa
6.2127285
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1279073
LogD (pH = 7.4)
2.0369802
Log P
3.2041955
Molar Refractivity
64.3732
Polarizability
24.854681
Polar Surface Area
46.53
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
Navigation