Molecule

ID:2331

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₄O
Molecular Mass
246.30822
Exact Mass
246.14806122
Charge
0
InChI
InChI=1S/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)
InChIKey
VPUIDVRYMVIXGO-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(OCC2CCCCC2)c2c(c1)[nH]cn2
Isomeric Smiles
n1c(cc2c(c1OCC1CCCCC1)nc[nH]2)N
Calculated Properties
JChem
Acid pKa
9.230449
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6086317
LogD (pH = 7.4)
2.303095
Log P
2.3584328
Molar Refractivity
70.3472
Polarizability
27.740656
Polar Surface Area
76.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.55
LOG S
-2.93
Solubility (Water)
2.88e-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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