Molecule
ID:38689
General Information
Molecular Formula
C₂₀H₁₇NO₄
Molecular Mass
335.35328
Exact Mass
335.11575803
Charge
0
InChI
InChI=1S/C20H17NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h1,3-6,8-11,17-18H,7,12H2,(H,21,24)(H,22,23)/t18-/m1/s1
InChIKey
DJGMNCKHNMRKFM-GOSISDBHSA-N
Canonic Smiles
C#CC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(CC#C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6693761
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3768646
LogD (pH = 7.4)
-0.112299435
Log P
3.2052534
Molar Refractivity
92.1637
Polarizability
36.579926
Polar Surface Area
75.63
Rotatable Bonds
6
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...