Molecule

ID:4907

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClN₅O₃
Molecular Mass
383.78846
Exact Mass
383.07851701
Charge
0
InChI
InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)
InChIKey
ZVQZIVCQLFGXFZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)C(=O)N)OCO2
Isomeric Smiles
N(c1nccc(Nc2c3OCOc3ccc2Cl)n1)c1cccc(C(=O)N)c1
Calculated Properties
JChem
Acid pKa
12.504727
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
3.1586685
LogD (pH = 7.4)
3.2789547
Log P
3.280749
Molar Refractivity
99.6043
Polarizability
37.24462
Polar Surface Area
111.39
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.26
LOG S
-4.11
Solubility (Water)
2.97e-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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