Molecule
ID:41537
General Information
Molecular Formula
C₁₀H₁₃N₃O₂
Molecular Mass
207.22912
Exact Mass
207.10077667
Charge
0
InChI
InChI=1S/C10H13N3O2/c11-9-7-8(12-5-1-2-6-12)3-4-10(9)13(14)15/h3-4,7H,1-2,5-6,11H2
InChIKey
KZZVVXNPKKQIJZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1N)N1CCCC1
Isomeric Smiles
C1CCN(C1)c1cc(c(cc1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.825245
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2481253
LogD (pH = 7.4)
2.248145
Log P
2.2481453
Molar Refractivity
60.0527
Polarizability
21.129368
Polar Surface Area
75.08
Rotatable Bonds
2
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
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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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