Molecule

ID:33136

General Information
Structure
Molecular Formula
C₁₁H₁₅ClN₄O
Molecular Mass
254.716
Exact Mass
254.0934388
Charge
0
InChI
InChI=1S/C11H14N4O.ClH/c12-8-3-6-15(7-4-8)11-14-10-9(16-11)2-1-5-13-10;/h1-2,5,8H,3-4,6-7,12H2;1H
InChIKey
AQQKYQDAHFSPOE-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)c1nc2c(o1)cccn2.Cl
Isomeric Smiles
n1c(oc2c1nccc2)N1CCC(CC1)N.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.588794
LogD (pH = 7.4)
-2.0545268
Log P
0.4306692
Molar Refractivity
61.4227
Polarizability
23.410173
Polar Surface Area
68.18
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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