Molecule

ID:4892

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃N₃O₃
Molecular Mass
355.34622
Exact Mass
355.09569129
Charge
0
InChI
InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)
InChIKey
LTOZELYBRTWMHC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c(c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2[nH]1)O
Isomeric Smiles
OC(=O)c1[nH]c(O)c2c1c1c([nH]c3c1cccc3)c1c2c2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
3.5873826
H Acceptors
3
H Donor
5
LogD (pH = 5.5)
1.7335981
LogD (pH = 7.4)
0.2746597
Log P
3.6411963
Molar Refractivity
100.4633
Polarizability
44.121197
Polar Surface Area
104.9
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.83
LOG S
-4.57
Solubility (Water)
9.59e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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