Chemical ID: 4123799

Cc1c(c(n(n1)CCC(=O)O)C)Br
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

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Descriptor Annotations

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