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Chemical ID: 4123799
Chemical ID:
4123799
Name [?]:
3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propanoic acid
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)O)C)Br
InChi [?]:
InChI=1/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,12,8,7,2,4,9,3,13,6,5,10,11/E:(12,13)/rA:13nCCCCNNCCCOOCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s4;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11BrN2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07885 |
Area: | 374.102 |
Solvation: | -2.2737 |
Coulombic: | -29.0599 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.089 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.23 |
LogP (Chemaxon): | 0.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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