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Chemical ID: 6657515
Chemical ID:
6657515
Name [?]:
5-[4-[4-(3-carboxylato-4-hydroxy-phenyl)azophenyl]phenyl]azo-2-hydroxy-benzoate
SMILES [?]:
c1cc(ccc1c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)[O-])O)N=Nc4ccc(c(c4)C(=O)[O-])O
InChi [?]:
InChI=1/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)/p-2
InChi Info:
AuxInfo=1/1/N:1,5,8,12,2,4,9,11,28,16,29,17,32,20,6,7,3,10,27,15,31,19,30,18,33,21,25,13,26,14,36,24,34,35,22,23/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)/gE:(1,2)/rA:36nCCCCCCCCCCCCNNCCCCCCCOO-ONNCCCCCCCOO-O/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;s3;w25;s26;s27;d28;s29;d30;d27s31;s31;d33;s33;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H16N4O6-2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -81.9954 |
Area: | 700.371 |
Solvation: | -99.5047 |
Coulombic: | -26.4887 |
Bond Count [?]
All: | 39 |
Single: | 23 |
Double: | 16 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 480.429 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 6.94 |
LogP (Chemaxon): | 8.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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