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Benzoic Acid

2D Structure
3D Structure
Source:
General
Identifier MM00630
SMILES O=C(O)c1ccccc1
InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-N
MW [Da] 122.12

Automatically obtained from RDkit software.
LogP 1.38

Automatically obtained from RDkit software.
Links

PubChem

 243

DrugBank

 DB03793

ChEBI

 30746

PDB

 BEZ

ChEMBL

 CHEMBL541
Similar entries
4-Methylbenzoic Acid
Similarity: 0.832
Similarity to 4-Methylbenzoic Acid
Tanimoto metric 0.832
Cosine metric 0.9121
Dice metric 0.9083
MW:
136.15
PI:
6
Total passive interactions
Benzoic Acid
 16
4-Methylbenzoic Acid
 6
LogP:
1.69
AI:
0
Total active interactions
Benzoic Acid
 0
4-Methylbenzoic Acid
 0
Alpha-Hydroxy-p-Toluic Acid
Similarity: 0.8062
Similarity to Alpha-Hydroxy-p-Toluic Acid
Tanimoto metric 0.8062
Cosine metric 0.8979
Dice metric 0.8927
MW:
152.15
PI:
4
Total passive interactions
Benzoic Acid
 16
Alpha-Hydroxy-p-Toluic Acid
 4
LogP:
0.88
AI:
0
Total active interactions
Benzoic Acid
 0
Alpha-Hydroxy-p-Toluic Acid
 0
Alpha-Methoxy-p-Toluic Acid
Similarity: 0.698
Similarity to Alpha-Methoxy-p-Toluic Acid
Tanimoto metric 0.698
Cosine metric 0.8355
Dice metric 0.8221
MW:
166.18
PI:
4
Total passive interactions
Benzoic Acid
 16
Alpha-Methoxy-p-Toluic Acid
 4
LogP:
1.53
AI:
0
Total active interactions
Benzoic Acid
 0
Alpha-Methoxy-p-Toluic Acid
 0
+32 more

No data

Methods

Computed
Mechanistic
Q-based
QSAR
Experimental
Permeability

No data

No transporter data found.