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Chemical ID: 4732153
Chemical ID:
4732153
Name [?]:
4-(4-bromophenyl)butanoic acid
SMILES [?]:
c1cc(ccc1CCCC(=O)O)Br
InChi [?]:
InChI=1/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:8,7,9,1,5,2,4,6,3,10,13,11,12/E:(4,5)(6,7)(12,13)/rA:13nCCCCCCCCCCOOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s10;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11BrO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.65627 |
Area: | 381.772 |
Solvation: | -1.88804 |
Coulombic: | -27.3095 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 243.097 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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