Molecule

ID:136458

General Information
Structure
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Molecular Formula
C₈H₁₇N₃O
Molecular Mass
171.24008
Exact Mass
171.13716218
Charge
0
InChI
InChI=1S/C8H17N3O/c9-3-5-11-4-1-2-7(6-11)8(10)12/h7H,1-6,9H2,(H2,10,12)
InChIKey
QYHIPQYZJBJCQN-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCCC(C1)C(=O)N
Isomeric Smiles
C1CC(CN(C1)CCN)C(=O)N
Calculated Properties
JChem
Acid pKa
16.732464
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-5.812216
LogD (pH = 7.4)
-3.530202
Log P
-1.1847389
Molar Refractivity
47.988
Polarizability
18.999018
Polar Surface Area
72.35
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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