Molecule

ID:4104

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO
Molecular Mass
123.15246
Exact Mass
123.06841391
Charge
0
InChI
InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
InChIKey
ZMXYNJXDULEQCK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)N)O
Isomeric Smiles
Cc1ccc(O)c(N)c1
Calculated Properties
JChem
Acid pKa
10.693051
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2854714
LogD (pH = 7.4)
1.3529656
Log P
1.3541759
Molar Refractivity
37.7805
Polarizability
13.836005
Polar Surface Area
46.25
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.77
LOG S
-0.51
Solubility (Water)
3.84e+01 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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