Molecule

ID:90944

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃O₂
Molecular Mass
209.245
Exact Mass
209.11642674
Charge
0
InChI
InChI=1S/C10H15N3O2/c14-10(15)8-1-3-13(4-2-8)6-9-5-11-7-12-9/h5,7-8H,1-4,6H2,(H,11,12)(H,14,15)
InChIKey
NDFWBFYCVMEIGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1nc[nH]c1
Isomeric Smiles
n1c[nH]cc1CN1CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5672746
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5754185
LogD (pH = 7.4)
-2.6650512
Log P
-2.5708003
Molar Refractivity
55.4152
Polarizability
21.372128
Polar Surface Area
69.22
Rotatable Bonds
3
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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