Molecule

ID:117001

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c13-9(14)7-1-3-8(4-2-7)12-6-5-11-10(12)15/h1-4H,5-6H2,(H,11,15)(H,13,14)
InChIKey
LCRVPYNHLNDERG-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN1c1ccc(cc1)C(=O)O
Isomeric Smiles
C1(=O)N(c2ccc(C(=O)O)cc2)CCN1
Calculated Properties
JChem
Acid pKa
4.1221666
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9413944
LogD (pH = 7.4)
-2.6336632
Log P
0.45121074
Molar Refractivity
52.8975
Polarizability
19.847181
Polar Surface Area
69.64
Rotatable Bonds
2
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