Molecule

ID:5809

General Information
Structure
Molecular Formula
C₁₄H₁₅N₅O
Molecular Mass
269.3018
Exact Mass
269.12766013
Charge
0
InChI
InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
InChIKey
ZHMRPXZRUZLCNL-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccnc2c1c(c[nH]2)c1ccnc(n1)N
Isomeric Smiles
c1cnc2[nH]cc(c3ccnc(N)n3)c2c1OCCC
Calculated Properties
JChem
Acid pKa
12.652775
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.690701
LogD (pH = 7.4)
1.8992871
Log P
1.9028819
Molar Refractivity
76.7509
Polarizability
30.492966
Polar Surface Area
89.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.35
LOG S
-2.96
Solubility (Water)
2.95e-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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