Molecule

ID:31778

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c12-7(13)3-1-4-9-8-10-5-2-6-11-8/h2,5-6H,1,3-4H2,(H,12,13)(H,9,10,11)
InChIKey
RVGJESXWPZEPBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNc1ncccn1
Isomeric Smiles
c1(ncccn1)NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0142684
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5150907
LogD (pH = 7.4)
-3.0601978
Log P
-0.43083477
Molar Refractivity
48.4011
Polarizability
17.618444
Polar Surface Area
75.11
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
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References
Bioactivity
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