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Chemical ID: 5234383

Cc1cc(cc(c1O)C(=O)O)N=Nc2ccc(cc2)N=Nc3ccc(cc3)S(=O)(=O)O

Chemical ID:

5234383

Name [?]:

2-hydroxy-3-methyl-5-[4-(4-sulfophenyl)azophenyl]azo-benzoic acid

SMILES [?]:

Cc1cc(cc(c1O)C(=O)O)N=Nc2ccc(cc2)N=Nc3ccc(cc3)S(=O)(=O)O

InChi [?]:

InChI=1/C20H16N4O6S/c1-12-10-16(11-18(19(12)25)20(26)27)24-23-14-4-2-13(3-5-14)21-22-15-6-8-17(9-7-15)31(28,29)30/h2-11,25H,1H3,(H,26,27)(H,28,29,30)

InChi Info:

AuxInfo=1/1/N:1,16,18,15,19,23,27,24,26,3,5,2,17,14,22,4,25,6,7,9,20,21,13,12,8,10,11,29,30,31,28/E:(2,3)(4,5)(6,7)(8,9)(26,27)(28,29,30)/CRV:31.6/rA:31nCCCCCCCOCOONNCCCCCCNNCCCCCCSOOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;d9;s9;s4;w12;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s24;d25;d22s26;s25;d28;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆N₄O₆S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	21.7476
Area:	1.44245
Solvation:	21.7116
Coulombic:	0.0

Bond Count [?]

All:	33
Single:	19
Double:	14
Rotors:	6
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	440.43
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	5.42
LogP (Chemaxon):	5.8

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value