Molecule

ID:37888

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃O₄
Molecular Mass
247.6357
Exact Mass
247.0359835
Charge
0
InChI
InChI=1S/C8H10ClN3O4/c1-5-7(9)8(12(15)16)11(10-5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)
InChIKey
XDVITRSDRWVJJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nc(c(c1[N+](=O)[O-])Cl)C
Isomeric Smiles
c1(n(nc(c1Cl)C)CCCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.1395967
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1651746
LogD (pH = 7.4)
-2.2861586
Log P
1.1694531
Molar Refractivity
66.4747
Polarizability
20.90211
Polar Surface Area
100.94
Rotatable Bonds
5
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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