Molecule

ID:83096

General Information
Structure
Molecular Formula
C₁₁H₁₃ClN₄O₄
Molecular Mass
300.69832
Exact Mass
300.0625326
Charge
0
InChI
InChI=1S/C11H13ClN4O4/c12-9-2-1-8(7-10(9)16(18)19)13-11(17)14-15-3-5-20-6-4-15/h1-2,7H,3-6H2,(H2,13,14,17)
InChIKey
JVESNKLVIFGDNL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)NN1CCOCC1
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)NC(=O)NN1CCOCC1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
12.313779
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0722332
LogD (pH = 7.4)
1.0722284
Log P
1.0722336
Molar Refractivity
73.8951
Polarizability
27.220274
Polar Surface Area
99.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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