Molecule

ID:62799

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅ClN₄O
Molecular Mass
230.6946
Exact Mass
230.0934388
Charge
0
InChI
InChI=1S/C9H14N4O.ClH/c10-9(14)8-4-7(12-13-8)6-2-1-3-11-5-6;/h4,6,11H,1-3,5H2,(H2,10,14)(H,12,13);1H
InChIKey
JULDLKARSWNDRF-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1[nH]nc(c1)C1CCCNC1.Cl
Isomeric Smiles
c1(cc(n[nH]1)C1CNCCC1)C(=O)N.Cl
Calculated Properties
JChem
Acid pKa
12.108528
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.7004762
LogD (pH = 7.4)
-2.8139353
Log P
-0.49741054
Molar Refractivity
53.7285
Polarizability
19.931314
Polar Surface Area
83.8
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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