Molecule

ID:90868

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-13-4-6-14(7-5-13)9-2-3-12-10(8-9)11(15)16/h2-3,8H,4-7H2,1H3,(H,15,16)
InChIKey
CTZMGPDSVCTFDP-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccnc(c1)C(=O)O
Isomeric Smiles
N1(c2ccnc(c2)C(=O)O)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
1.9817697
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.5754097
LogD (pH = 7.4)
-1.1672189
Log P
-1.0673207
Molar Refractivity
61.264
Polarizability
22.922506
Polar Surface Area
56.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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