Molecule

ID:6091

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅O₂
Molecular Mass
237.2584
Exact Mass
237.12257475
Charge
0
InChI
InChI=1S/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)
InChIKey
VQKIGKHIRBCYNE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(NC(=N)NC(=N)N)cc(c1)OC
Isomeric Smiles
c1(cc(cc(c1)NC(=N)NC(=N)N)OC)OC
Calculated Properties
JChem
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.074888
LogD (pH = 7.4)
-2.3346193
Log P
0.4107206
Molar Refractivity
85.8328
Polarizability
23.949463
Polar Surface Area
116.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.15
LOG S
-3.24
Solubility (Water)
1.37e-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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