Molecule

ID:4883

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O
Molecular Mass
244.29234
Exact Mass
244.13241115
Charge
0
InChI
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
InChIKey
JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Canonic Smiles
NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCCN1
Isomeric Smiles
c12c(cccc1nc([C@]1(CCCN1)C)[nH]2)C(=O)N
Calculated Properties
JChem
Acid pKa
9.209064
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.3482244
LogD (pH = 7.4)
-1.1125933
Log P
0.18238126
Molar Refractivity
68.6215
Polarizability
27.486767
Polar Surface Area
83.8
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.1
LOG S
-2.95
Solubility (Water)
2.75e-01 g/l
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
References
Bioactivity
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