Molecule
ID:79622
General Information
Molecular Formula
C₁₆H₁₉ClN₂O₂
Molecular Mass
306.78726
Exact Mass
306.11350554
Charge
0
InChI
InChI=1S/C16H19ClN2O2/c1-15(2)10-6-7-16(15,3)12(9-10)19-21-14(20)11-5-4-8-18-13(11)17/h4-5,8,10H,6-7,9H2,1-3H3
InChIKey
LEHSMHHXKJBPFH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1Cl)O/N=C\1/CC2C(C1(C)CC2)(C)C
Isomeric Smiles
N(=C\1/C2(C(C(C1)CC2)(C)C)C)/OC(=O)c1c(nccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.3660774
LogD (pH = 7.4)
4.366082
Log P
4.366082
Molar Refractivity
81.8449
Polarizability
31.665756
Polar Surface Area
51.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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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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