Molecule

ID:85392

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₇O₂
Molecular Mass
287.70616
Exact Mass
287.0897504
Charge
0
InChI
InChI=1S/C9H14ClN7O2/c10-5-7(18)11-12-8(19)6-17-14-9(13-15-17)16-3-1-2-4-16/h1-6H2,(H,11,18)(H,12,19)
InChIKey
IXDJAGSCPFODJQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)Cn1nnc(n1)N1CCCC1
Isomeric Smiles
n1c(N2CCCC2)nnn1CC(=O)NNC(=O)CCl
Calculated Properties
JChem
Acid pKa
7.6431828
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.3348292
LogD (pH = 7.4)
-0.5010497
Log P
-0.33207312
Molar Refractivity
80.6666
Polarizability
25.065992
Polar Surface Area
105.04
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
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References
Bioactivity
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