Molecule

ID:43299

General Information
Structure
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-16-11(15)9-2-3-10(13-8-9)14-6-4-12-5-7-14/h2-3,8,12H,4-7H2,1H3
InChIKey
HMFYTTJLIFNUCP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1)N1CCNCC1
Isomeric Smiles
c1(ncc(C(=O)OC)cc1)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0217369
LogD (pH = 7.4)
-0.44058806
Log P
0.92562336
Molar Refractivity
61.4239
Polarizability
23.16743
Polar Surface Area
54.46
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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