Molecule

ID:113904

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₂
Molecular Mass
282.33702
Exact Mass
282.13682783
Charge
0
InChI
InChI=1S/C17H18N2O2/c20-17(21)12-19-10-7-14-3-1-2-4-15(14)16(19)11-13-5-8-18-9-6-13/h1-6,8-9,16H,7,10-12H2,(H,20,21)
InChIKey
PSZXAXYWDBXBBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCc2c(C1Cc1ccncc1)cccc2
Isomeric Smiles
N1(C(c2c(CC1)cccc2)Cc1ccncc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
1.4903499
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.56913114
LogD (pH = 7.4)
-0.44552273
Log P
-0.4468339
Molar Refractivity
80.8758
Polarizability
31.218817
Polar Surface Area
53.43
Rotatable Bonds
4
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