Molecule

ID:2723

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₅O
Molecular Mass
253.25934
Exact Mass
253.09636
Charge
0
InChI
InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
InChIKey
FQCDQFDJHSXQKY-UHFFFAOYSA-N
Canonic Smiles
[O-]c1cccnc1c1nc2c([nH]1)ccc(c2)C(=[NH2+])N
Isomeric Smiles
NC(=[NH2+])c1ccc2[nH]c(nc2c1)c1ncccc1[O-]
Calculated Properties
JChem
Acid pKa
8.087032
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.32851964
LogD (pH = 7.4)
1.2936814
Log P
2.0018747
Molar Refractivity
101.9714
Polarizability
28.040451
Polar Surface Area
113.34
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.0
LOG S
-3.07
Solubility (Water)
2.63e-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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