Molecule

ID:4986

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₅O
Molecular Mass
269.3018
Exact Mass
269.12766013
Charge
0
InChI
InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
InChIKey
MWYBBCLGEHZSCP-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)C
Isomeric Smiles
CC(C)n1nc(c2c1ncnc2N)c1cc(ccc1)O
Calculated Properties
JChem
Acid pKa
9.536135
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.066907
LogD (pH = 7.4)
2.0683682
Log P
2.1323605
Molar Refractivity
88.8324
Polarizability
30.333143
Polar Surface Area
89.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.22
LOG S
-2.7
Solubility (Water)
5.37e-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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