Molecule

ID:4323

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1
InChIKey
YKIUTLHCSNCTDZ-QMMMGPOBSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)[C@H]1OC1
Isomeric Smiles
[O-][N+](=O)c1ccc(cc1)[C@@H]1CO1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6772488
LogD (pH = 7.4)
1.6772488
Log P
1.6772488
Molar Refractivity
42.651
Polarizability
15.873907
Polar Surface Area
58.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.8
LOG S
-2.27
Solubility (Water)
8.85e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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