Molecule

ID:42103

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c1-14-8(13)4-2-5-10-9-11-6-3-7-12-9/h3,6-7H,2,4-5H2,1H3,(H,10,11,12)
InChIKey
YCFCCSHJEPEXCG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCCNc1ncccn1
Isomeric Smiles
c1(ncccn1)NCCCC(=O)OC
Calculated Properties
JChem
Acid pKa
15.883515
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.34733218
LogD (pH = 7.4)
0.35080642
Log P
0.3508509
Molar Refractivity
53.1702
Polarizability
19.688341
Polar Surface Area
64.11
Rotatable Bonds
6
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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