Molecule

ID:85150

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClN₅O₃
Molecular Mass
315.75602
Exact Mass
315.10981714
Charge
0
InChI
InChI=1S/C12H18ClN5O3/c1-7(13)6-18-8-9(15-11(18)14-4-5-19)16(2)12(21)17(3)10(8)20/h7,19H,4-6H2,1-3H3,(H,14,15)
InChIKey
IESMDKXJUZPNOA-UHFFFAOYSA-N
Canonic Smiles
OCCNc1nc2c(n1CC(Cl)C)c(=O)n(c(=O)n2C)C
Isomeric Smiles
n1c(NCCO)n(c2c1n(c(=O)n(c2=O)C)C)CC(Cl)C
Calculated Properties
JChem
Acid pKa
15.5834675
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.0023438006
LogD (pH = 7.4)
0.0023453743
Log P
0.0023453974
Molar Refractivity
79.5527
Polarizability
28.90782
Polar Surface Area
90.7
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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