Molecule

ID:3419

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O₄
Molecular Mass
253.21474
Exact Mass
253.08110386
Charge
0
InChI
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6+/m0/s1
InChIKey
LIEMBEWXEZJEEZ-UJURSFKZSA-N
Canonic Smiles
O[C@H]([C@H](C(=O)O)O)Cn1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2C[C@H](O)[C@@H](O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.799787
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-3.7851126
LogD (pH = 7.4)
-5.1741824
Log P
-3.422118
Molar Refractivity
59.5807
Polarizability
22.665798
Polar Surface Area
147.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.7
LOG S
-1.41
Solubility (Water)
9.78e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation