Molecule

ID:40856

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₅O₂
Molecular Mass
225.2477
Exact Mass
225.12257475
Charge
0
InChI
InChI=1S/C9H15N5O2/c1-4-16-6(2)12-13-9(15)7-5-11-14(3)8(7)10/h5H,4,10H2,1-3H3,(H,13,15)/b12-6+
InChIKey
LKBDLUGBWAFBBL-WUXMJOGZSA-N
Canonic Smiles
CCO/C(=N/NC(=O)c1cnn(c1N)C)/C
Isomeric Smiles
c1(c(n(nc1)C)N)C(=O)N/N=C(/OCC)\C
Calculated Properties
JChem
Acid pKa
9.648643
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.13849723
LogD (pH = 7.4)
-0.14026734
Log P
-0.13809867
Molar Refractivity
70.8809
Polarizability
21.7537
Polar Surface Area
94.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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