Molecule

ID:42993

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀INO
Molecular Mass
251.06487
Exact Mass
250.98071195
Charge
0
InChI
InChI=1S/C7H10NO.HI/c1-8-4-2-7(6-9)3-5-8;/h2-5,9H,6H2,1H3;1H/q+1;/p-1
InChIKey
JJDTZZNZCVUGIF-UHFFFAOYSA-M
Canonic Smiles
OCc1cc[n+](cc1)C.[I-]
Isomeric Smiles
[n+]1(ccc(cc1)CO)C.[I-]
Calculated Properties
JChem
Acid pKa
14.653866
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-3.9551446
LogD (pH = 7.4)
-3.9551446
Log P
-3.9551446
Molar Refractivity
36.8724
Polarizability
13.893428
Polar Surface Area
24.11
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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