Molecule

ID:6310

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁ClN₄O
Molecular Mass
322.74844
Exact Mass
322.06213867
Charge
0
InChI
InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
InChIKey
AQVFETGXIRKVAQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1onc2c1cc(cc2)c1ccnc(n1)N
Isomeric Smiles
Nc1nccc(n1)c1ccc2noc(c3ccc(Cl)cc3)c2c1
Calculated Properties
JChem
Acid pKa
16.53603
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8282275
LogD (pH = 7.4)
3.8436148
Log P
3.8438148
Molar Refractivity
89.4716
Polarizability
36.998764
Polar Surface Area
77.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.31
LOG S
-3.72
Solubility (Water)
6.21e-02 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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