Molecule

ID:58096

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c11-8-7-4-1-3(2-5(4)10-8)6(7)9(12)13/h3-7H,1-2H2,(H,10,11)(H,12,13)/t3-,4-,5?,6-,7?/m0/s1
InChIKey
KNFLWNDHYMSEIA-PXGYDEKFSA-N
Canonic Smiles
OC(=O)[C@H]1[C@@H]2CC3[C@@H](C1C(=O)N3)C2
Isomeric Smiles
C12[C@H]3C(C(=O)N1)[C@H]([C@H](C2)C3)C(=O)O
Calculated Properties
JChem
Acid pKa
4.133844
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9762962
LogD (pH = 7.4)
-3.672171
Log P
-0.59480965
Molar Refractivity
42.8299
Polarizability
16.951204
Polar Surface Area
66.4
Rotatable Bonds
1
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