Molecule

ID:116681

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₇
Molecular Mass
315.76086
Exact Mass
315.09992116
Charge
0
InChI
InChI=1S/C14H14ClN7/c15-10-1-3-11(4-2-10)22-14-12(19-20-22)13(17-9-18-14)21-7-5-16-6-8-21/h1-4,9,16H,5-8H2
InChIKey
WKQKUCXRMCLBTO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1nnc2c1ncnc2N1CCNCC1
Isomeric Smiles
n1(nnc2c1ncnc2N1CCNCC1)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.61261415
LogD (pH = 7.4)
0.9987068
Log P
2.297486
Molar Refractivity
85.6516
Polarizability
32.757248
Polar Surface Area
71.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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