Molecule

ID:939

General Information
Structure
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Molecular Formula
C₁₅H₁₀ClN₃O₃
Molecular Mass
315.7112
Exact Mass
315.04106888
Charge
0
InChI
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
InChIKey
DGBIGWXXNGSACT-UHFFFAOYSA-N
Canonic Smiles
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl
Isomeric Smiles
Clc1c(C2=NCC(=O)Nc3c2cc([N+](=O)[O-])cc3)cccc1
Calculated Properties
JChem
Acid pKa
11.894772
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.151906
LogD (pH = 7.4)
3.1519902
Log P
3.1520047
Molar Refractivity
84.0207
Polarizability
30.417595
Polar Surface Area
87.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.76
LOG S
-4.47
Solubility (Water)
1.06e-02 g/l
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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