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Chemical ID: 6325882
Chemical ID:
6325882
Name [?]:
3-(4-bromophenyl)-1H-pyrazole-4-carbaldehyde
SMILES [?]:
c1cc(ccc1c2c(c[nH]n2)C=O)Br
InChi [?]:
InChI=1/C10H7BrN2O/c11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,9,12,6,8,3,7,14,10,11,13/E:(1,2)(3,4)/rA:14nCCCCCCCCCNNCOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s8;d12;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7BrN2O |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.5388 |
Area: | 369.554 |
Solvation: | -2.70006 |
Coulombic: | -17.0704 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 251.079 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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