Molecule

ID:48369

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O
Molecular Mass
241.71724
Exact Mass
241.09818983
Charge
0
InChI
InChI=1S/C11H16ClN3O/c1-15(7-9-2-4-16-5-3-9)11-6-10(12)13-8-14-11/h6,8-9H,2-5,7H2,1H3
InChIKey
HCEZMHMJCORFKK-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncnc(c1)Cl)CC1CCOCC1
Isomeric Smiles
c1(cc(ncn1)Cl)N(CC1CCOCC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9972215
LogD (pH = 7.4)
1.9982326
Log P
1.9982456
Molar Refractivity
66.624
Polarizability
24.49701
Polar Surface Area
38.25
Rotatable Bonds
3
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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