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Chemical ID: 6693044
Chemical ID:
6693044
Name [?]:
3-hydroxy-4-[(1-hydroxy-2-naphthyl)azo]-7-nitro-naphthalene-1-sulfonic acid
SMILES [?]:
c1ccc2c(c1)ccc(c2O)N=Nc3c4ccc(cc4c(cc3O)S(=O)(=O)O)N(=O)=O
InChi [?]:
InChI=1/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,17,16,8,19,22,5,18,4,15,20,9,23,21,14,10,12,13,29,24,11,30,31,26,27,28,25/E:(26,27)(28,29,30)/CRV:23.5,31.6/rA:31nCCCCCCCCCCONNCCCCCCCCCCOSOOONOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s9;w12;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;d14s22;s23;s21;d25;d25;s25;s18;d29;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13N3O7S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.66855 |
Area: | 582.094 |
Solvation: | -10.8838 |
Coulombic: | -61.7831 |
Bond Count [?]
All: | 34 |
Single: | 19 |
Double: | 15 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 439.399 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 3.85 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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