Molecule

ID:80456

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃
Molecular Mass
183.20442
Exact Mass
183.08954328
Charge
0
InChI
InChI=1S/C9H13NO3/c1-9(2,3)13-8(11)10-7-5-4-6-12-7/h4-6H,1-3H3,(H,10,11)
InChIKey
QUPYDDORIVFDHP-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccco1
Isomeric Smiles
N(c1ccco1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
10.887126
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1137419
LogD (pH = 7.4)
2.113609
Log P
2.1137435
Molar Refractivity
48.1169
Polarizability
18.335842
Polar Surface Area
51.47
Rotatable Bonds
3
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