Chemical ID: 4259878

c1cc(ccc1N=Nc2ccc(c(c2)C(=O)O)O)S(=O)(=O)[O-]
Chemical ID:
4259878
Name [?]:
4-(3-carboxy-4-hydroxy-phenyl)azobenzenesulfonate
SMILES [?]:
c1cc(ccc1N=Nc2ccc(c(c2)C(=O)O)O)S(=O)(=O)[O-]
InChi [?]:
InChI=1/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,10,2,4,11,14,6,9,3,13,12,15,7,8,18,16,17,20,21,22,19/E:(1,2)(4,5)(17,18)(19,20,21)/CRV:22.6/rA:22nCCCCCCNNCCCCCCCOOOSOOO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;s3;d19;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9N2O6S-
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-30.2503
Area:456.057
Solvation:-41.6517
Coulombic:-29.9191
Bond Count [?]
All:23
Single:13
Double:10
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:321.286
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.07
LogP (Chemaxon):3.03

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Descriptor Annotations

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