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Chemical ID: 4611570
Chemical ID:
4611570
Name [?]:
6-(2-bromobenzoyl)aminohexanoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)NCCCCCC(=O)O)Br
InChi [?]:
InChI=1/C13H16BrNO3/c14-11-7-4-3-6-10(11)13(18)15-9-5-1-2-8-12(16)17/h3-4,6-7H,1-2,5,8-9H2,(H,15,18)(H,16,17)
InChi Info:
AuxInfo=1/1/N:12,13,1,2,11,6,3,14,10,5,4,15,7,18,9,16,17,8/E:(16,17)/rA:18nCCCCCCCONCCCCCCOOBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s13;s14;d15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16BrNO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07883 |
Area: | 484.972 |
Solvation: | -3.04548 |
Coulombic: | -48.5105 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 314.175 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.84 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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