Molecule

ID:51726

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₃
Molecular Mass
315.1631
Exact Mass
314.02660435
Charge
0
InChI
InChI=1S/C12H15BrN2O3/c1-18-12-8-10(2-3-11(12)15(16)17)14-6-4-9(13)5-7-14/h2-3,8-9H,4-7H2,1H3
InChIKey
YEIOCGHCVVIDRO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)Br
Isomeric Smiles
[N+](=O)(c1c(cc(N2CCC(CC2)Br)cc1)OC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.721749
LogD (pH = 7.4)
2.7217493
Log P
2.7217493
Molar Refractivity
74.0333
Polarizability
27.15759
Polar Surface Area
58.29
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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