Molecule

ID:60453

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₃O
Molecular Mass
275.73346
Exact Mass
275.08253976
Charge
0
InChI
InChI=1S/C14H14ClN3O/c15-12-5-1-10(2-6-12)9-17-13-7-3-11(4-8-13)14(19)18-16/h1-8,17H,9,16H2,(H,18,19)
InChIKey
YSKUFOWKCCGUNM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)NCc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(c1ccc(NCc2ccc(Cl)cc2)cc1)NN
Calculated Properties
JChem
Acid pKa
15.171686
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.3268502
LogD (pH = 7.4)
2.328683
Log P
2.3287063
Molar Refractivity
79.2317
Polarizability
29.02059
Polar Surface Area
67.15
Rotatable Bonds
4
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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