Molecule

ID:3300

General Information
Structure
Molecular Formula
C₁₄H₁₂N₄O
Molecular Mass
252.27128
Exact Mass
252.10111102
Charge
0
InChI
InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)
InChIKey
URJKRCBBKTXOHS-UHFFFAOYSA-N
Canonic Smiles
[O-]c1ccccc1c1nc2c([nH]1)ccc(c2)C(=[NH2+])N
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)c1ccccc1[O-])C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
9.117757
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.51454794
LogD (pH = 7.4)
0.029072085
Log P
1.4795451
Molar Refractivity
105.0738
Polarizability
29.249445
Polar Surface Area
103.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.35
LOG S
-3.65
Solubility (Water)
6.91e-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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