Molecule
ID:18021
General Information
Molecular Formula
C₆H₁₁N₃
Molecular Mass
125.17164
Exact Mass
125.09529737
Charge
0
InChI
InChI=1S/C6H11N3/c7-3-1-2-6-4-8-9-5-6/h4-5H,1-3,7H2,(H,8,9)
InChIKey
NKPUYKJNDVFPCP-UHFFFAOYSA-N
Canonic Smiles
NCCCc1c[nH]nc1
Isomeric Smiles
n1[nH]cc(c1)CCCN
Calculated Properties
JChem
Acid pKa
15.654653
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.8837302
LogD (pH = 7.4)
-2.3610702
Log P
0.13642812
Molar Refractivity
37.5748
Polarizability
14.106612
Polar Surface Area
54.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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