Molecule

ID:81113

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-11(2,3)10(13)8-9-6-4-5-7-12-9/h4-7H,8H2,1-3H3
InChIKey
BCCWJSAFGSJLPD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Cc1ccccn1
Isomeric Smiles
n1c(cccc1)CC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.46026
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8786166
LogD (pH = 7.4)
2.9079454
Log P
2.908334
Molar Refractivity
52.0902
Polarizability
20.552704
Polar Surface Area
29.96
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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