Molecule
ID:119994
General Information
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)15-8-10-5-3-4-6-11(10)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKey
FBKXGYIYIKDCSB-LBPRGKRZSA-N
Canonic Smiles
CC(C[C@H](N1Cc2c(C1=O)cccc2)C(=O)O)C
Isomeric Smiles
N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)O)CC(C)C
Calculated Properties
JChem
Acid pKa
3.7987232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.61988693
LogD (pH = 7.4)
-0.93964875
Log P
2.3233232
Molar Refractivity
67.7365
Polarizability
25.844566
Polar Surface Area
57.61
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...