Molecule

ID:101676

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c13-12(15)9-1-3-10(4-2-9)16-11-5-7-14-8-6-11/h1-4,11,14H,5-8H2,(H2,13,15)
InChIKey
CFJXVQFODGXUOM-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1)OC1CCNCC1
Isomeric Smiles
C(=O)(c1ccc(OC2CCNCC2)cc1)N
Calculated Properties
JChem
Acid pKa
14.612214
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8974257
LogD (pH = 7.4)
-2.0530987
Log P
0.30997303
Molar Refractivity
61.756
Polarizability
23.841412
Polar Surface Area
64.35
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