Molecule

ID:54840

General Information
Structure
Molecular Formula
C₁₁H₁₆ClN₃O
Molecular Mass
241.71724
Exact Mass
241.09818983
Charge
0
InChI
InChI=1S/C11H15N3O.ClH/c1-9(14-8-11(12)15-13-14)7-10-5-3-2-4-6-10;/h2-6,8-9,13H,7,12H2,1H3;1H
InChIKey
MLOOCBHQXJABTO-UHFFFAOYSA-N
Canonic Smiles
CC(N1[NH2+]OC(=C1)N)Cc1ccccc1.[Cl-]
Isomeric Smiles
[Cl-].O1[NH2+]N(C(Cc2ccccc2)C)C=C1N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5612508
LogD (pH = 7.4)
1.5767912
Log P
1.5769928
Molar Refractivity
79.7862
Polarizability
22.912745
Polar Surface Area
55.1
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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