Molecule

ID:6286

General Information
Structure
Molecular Formula
C₂₄H₁₅N₃O₃
Molecular Mass
393.3942
Exact Mass
393.11134136
Charge
0
InChI
InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
InChIKey
OTPNDVKVEAIXTI-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4[C@@H]2O[C@H](n3c3c1cccc3)CC2
Isomeric Smiles
[nH]1c(=O)c2c3c4c(cccc4)n4c3c3n(c5c(cccc5)c3c2c1=O)[C@@H]1O[C@H]4CC1
Calculated Properties
JChem
Acid pKa
8.031648
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7563932
LogD (pH = 7.4)
3.6676574
Log P
3.7577052
Molar Refractivity
110.2481
Polarizability
46.236237
Polar Surface Area
65.26
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.2
LOG S
-3.8
Solubility (Water)
6.22e-02 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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