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Chemical ID: 4727295
Chemical ID:
4727295
Name [?]:
4-bromo-5-methyl-1-phenyl-pyrazole
SMILES [?]:
Cc1c(cnn1c2ccccc2)Br
InChi [?]:
InChI=1/C10H9BrN2/c1-8-10(11)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,11,8,12,4,2,7,3,13,5,6/E:(3,4)(5,6)/rA:13nCCCCNNCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9BrN2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21368 |
Area: | 347.981 |
Solvation: | -1.48585 |
Coulombic: | -5.35193 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 237.096 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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