Molecule

ID:103932

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O₄
Molecular Mass
253.21474
Exact Mass
253.08110386
Charge
0
InChI
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
InChIKey
BMQYVXCPAOLZOK-UHFFFAOYSA-N
Canonic Smiles
OCC(C(c1cnc2c(n1)c(O)nc(n2)N)O)O
Isomeric Smiles
Nc1nc(O)c2nc(cnc2n1)C(O)C(O)CO
Calculated Properties
JChem
Acid pKa
10.362922
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-1.9534488
LogD (pH = 7.4)
-1.9530618
Log P
-1.9530337
Molar Refractivity
60.9221
Polarizability
22.918821
Polar Surface Area
158.5
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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