Molecule

ID:3399

General Information
Structure
Molecular Formula
C₁₄H₁₄N₄O₂
Molecular Mass
270.28656
Exact Mass
270.11167571
Charge
0
InChI
InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
InChIKey
ATORUNMAUREKMH-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(c(cc1O)O)c1n[nH]cc1c1c[nH]cn1
Isomeric Smiles
Oc1cc(O)c(CC)cc1c1n[nH]cc1c1c[nH]cn1
Calculated Properties
JChem
Acid pKa
8.736649
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.1738296
LogD (pH = 7.4)
2.5468028
Log P
2.5759706
Molar Refractivity
75.8326
Polarizability
30.685276
Polar Surface Area
97.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.08
LOG S
-2.79
Solubility (Water)
4.36e-01 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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