Molecule

ID:883780

General Information
Structure
Molecular Formula
C₁₆H₁₄ClN₃O₂
Molecular Mass
315.7542624473572
Exact Mass
315.077454328537
Charge
0
InChI
InChI=1/C16H14ClN3O2/c1-10(15(21)19-14-7-6-12(17)8-18-14)20-9-11-4-2-3-5-13(11)16(20)22/h2-8,10H,9H2,1H3,(H,18,19,21)/t10-/s3
InChIKey
WTWBVSDGIHMFFC-JQHDBZEONA-N
Canonic Smiles
C[C@H](C(=O)Nc1ccc(Cl)cn1)N3Cc2ccccc2C3=O
Isomeric Smiles
C[C@H](C(=O)Nc1ccc(Cl)cn1)N1Cc2ccccc2C1=O
Calculated Properties
Provided by Enamine
CLogP
2.52
H Donor
1
Polar Surface Area
62.30
Rotatable Bonds
3
JChem
Log P
2.48
LogD (pH = 7.4)
2.48
LogD (pH = 5.5)
2.48
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Polar Surface Area
62.30
Molar Refractivity
85
Polarizability
32.06
Acid pKa
11.78
Lipinski's Rule of Five
true
LOG S
-4.42
Data Source
Names and Identifiers
Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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