Chemical ID: 6178693

c1cc(c(cc1S(=O)(=O)NCCCCCC(=O)O)C(=O)O)Br
Chemical ID:
6178693
Name [?]:
2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid
SMILES [?]:
c1cc(c(cc1S(=O)(=O)NCCCCCC(=O)O)C(=O)O)Br
InChi [?]:
InChI=1/C13H16BrNO6S/c14-11-6-5-9(8-10(11)13(18)19)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:13,14,12,15,1,2,11,5,6,4,3,16,19,22,10,17,18,20,21,8,9,7/E:(16,17)(18,19)(20,21)/CRV:22.6/rA:22nCCCCCCSOONCCCCCCOOCOOBr/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s13;s14;s15;d16;s16;s4;d19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16BrNO6S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.5797
Area:557.014
Solvation:-4.34566
Coulombic:-63.9663
Bond Count [?]
All:22
Single:15
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:394.239
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:1.9
LogP (Chemaxon):2.0

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Descriptor Annotations

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