Molecule

ID:5015

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O
Molecular Mass
267.32568
Exact Mass
267.13716218
Charge
0
InChI
InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
InChIKey
PRIGRJPRGZCFAS-UHFFFAOYSA-N
Canonic Smiles
CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)O
Isomeric Smiles
Oc1ccc(cc1)c1[nH]c2nccnc2c1CCCC
Calculated Properties
JChem
Acid pKa
10.033805
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4999528
LogD (pH = 7.4)
3.4997516
Log P
3.500764
Molar Refractivity
78.2501
Polarizability
31.966587
Polar Surface Area
61.8
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.35
LOG S
-3.87
Solubility (Water)
3.61e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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