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Chemical ID: 6762008
Chemical ID:
6762008
Name [?]:
1-[(4-bromophenoxy)methyl]pyrazole-3-carboxylate
SMILES [?]:
c1cc(ccc1OCn2ccc(n2)C(=O)[O-])Br
InChi [?]:
InChI=1/C11H9BrN2O3/c12-8-1-3-9(4-2-8)17-7-14-6-5-10(13-14)11(15)16/h1-6H,7H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:2,4,1,5,11,10,8,3,6,12,14,17,13,9,15,16,7/E:(1,2)(3,4)(15,16)/rA:17nCCCCCCOCNCCCNCOO-Br/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;s9d12;s12;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8BrN2O3- |
All Atoms: | 25 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.2215 |
Area: | 433.538 |
Solvation: | -45.06 |
Coulombic: | -14.3489 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.097 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.31 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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