Molecule

ID:80930

General Information
Structure
Molecular Formula
C₁₈H₁₇BrN₂O₂
Molecular Mass
373.24378
Exact Mass
372.04733979
Charge
0
InChI
InChI=1S/C18H17BrN2O2/c19-16(12-15-4-2-1-3-5-15)13-20-21-18(23)11-8-14-6-9-17(22)10-7-14/h1-7,9-10,12-13,22H,8,11H2,(H,21,23)
InChIKey
SLHAGSHBWWCKSC-UHFFFAOYSA-N
Canonic Smiles
O=C(CCc1ccc(cc1)O)N/N=C/C(=C/c1ccccc1)/Br
Isomeric Smiles
N(=C\C(=C\c1ccccc1)\Br)/NC(=O)CCc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.503212
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.9296324
LogD (pH = 7.4)
3.926296
Log P
3.9296856
Molar Refractivity
95.9706
Polarizability
35.97839
Polar Surface Area
61.69
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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