Molecule

ID:3355

General Information
Structure
Molecular Formula
C₁₄H₁₁ClN₄O₄
Molecular Mass
334.71454
Exact Mass
334.04688253
Charge
0
InChI
InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2/b17-13+
InChIKey
HNLCJXKVYWWDTN-GHRIWEEISA-N
Canonic Smiles
ClC/C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ccccc1
Isomeric Smiles
[O-][N+](=O)c1cc(c(N/N=C(\CCl)/c2ccccc2)cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.000512
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
4.711121
LogD (pH = 7.4)
4.7123985
Log P
4.71307
Molar Refractivity
87.6011
Polarizability
31.12577
Polar Surface Area
116.03
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.49
LOG S
-5.18
Solubility (Water)
2.19e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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