Molecule

ID:4197

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃BrO
Molecular Mass
181.07082
Exact Mass
180.01497704
Charge
0
InChI
InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
InChIKey
FCMCSZXRVWDVAW-UHFFFAOYSA-N
Canonic Smiles
OCCCCCCBr
Isomeric Smiles
OCCCCCCBr
Calculated Properties
JChem
Acid pKa
16.843943
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7978678
LogD (pH = 7.4)
1.7978678
Log P
1.7978678
Molar Refractivity
39.3001
Polarizability
15.161719
Polar Surface Area
20.23
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.35
LOG S
-2.2
Solubility (Water)
1.14e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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