Molecule

ID:3959

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅O₂
Molecular Mass
245.23734
Exact Mass
245.09127462
Charge
0
InChI
InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6+
InChIKey
JYRJOQGKGMHTOO-SOFGYWHQSA-N
Canonic Smiles
NC1=N/C(=C/2\CCNC(=O)c3c2cc[nH]3)/C(=O)N1
Isomeric Smiles
NC1=N/C(=C/2\CCNC(=O)c3[nH]ccc23)/C(=O)N1
Calculated Properties
JChem
Acid pKa
11.0318365
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.3528485
LogD (pH = 7.4)
-1.3526987
Log P
-1.3526057
Molar Refractivity
65.0685
Polarizability
23.45369
Polar Surface Area
112.37
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.62
LOG S
-2.7
Solubility (Water)
4.92e-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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