Chemical ID: 4611570

c1ccc(c(c1)C(=O)NCCCCCC(=O)O)Br
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue