Molecule

ID:75686

General Information
Structure
Molecular Formula
C₁₀H₁₃BrN₂O
Molecular Mass
257.12702
Exact Mass
256.02112505
Charge
0
InChI
InChI=1S/C10H13BrN2O/c1-2-3-6-12-10(14)9-5-4-8(11)7-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,14)
InChIKey
HCAGCDJKCBSYJA-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1ccc(cn1)Br
Isomeric Smiles
n1c(ccc(c1)Br)C(=O)NCCCC
Calculated Properties
JChem
Acid pKa
14.40823
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3083913
LogD (pH = 7.4)
2.3083916
Log P
2.3083918
Molar Refractivity
59.0006
Polarizability
22.477432
Polar Surface Area
41.99
Rotatable Bonds
4
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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