Molecule

ID:59571

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrNO₃
Molecular Mass
326.18574
Exact Mass
325.03135538
Charge
0
InChI
InChI=1S/C14H16BrNO3/c1-16(2)5-4-12(17)10-8-13-14(9-11(10)15)19-7-3-6-18-13/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+
InChIKey
OMNCNMSIAHCYRW-SNAWJCMRSA-N
Canonic Smiles
CN(/C=C/C(=O)c1cc2OCCCOc2cc1Br)C
Isomeric Smiles
c1(c(cc2c(c1)OCCCO2)Br)C(=O)/C=C/N(C)C
Calculated Properties
JChem
Acid pKa
17.03877
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.537878
LogD (pH = 7.4)
2.1968665
Log P
2.2170663
Molar Refractivity
78.2586
Polarizability
29.4614
Polar Surface Area
38.77
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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