Molecule

ID:33696

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H,1-3H3,(H,12,13)/b5-4+
InChIKey
CPODDZWDVLFYKN-SNAWJCMRSA-N
Canonic Smiles
OC(=O)/C=C/c1c(C)nn(c1C)C
Isomeric Smiles
c1(c(n(nc1C)C)C)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
4.2394905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.47604752
LogD (pH = 7.4)
-2.1723573
Log P
0.5788435
Molar Refractivity
61.7045
Polarizability
18.315264
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
Navigation
(2E)-3-(trimethylpyrazol-4-yl)prop-2-enoic acid|(2E)-3-(trimethyl-1H-pyrazol-4-yl)prop-2-enoic acid|(2E)-3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-acrylic acid|(2E)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)acry... | Molfinder