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Chemical ID: 5569974
Chemical ID:
5569974
Name [?]:
3-[3-[2-(1H-benzoimidazol-2-yl)vinyl]phenyl]azo-4-hydroxy-naphthalene-1-sulfonic acid
SMILES [?]:
c1ccc2c(c1)c(cc(c2O)N=Nc3cccc(c3)C=Cc4[nH]c5ccccc5n4)S(=O)(=O)O
InChi [?]:
InChI=1/C25H18N4O4S/c30-25-19-9-2-1-8-18(19)23(34(31,32)33)15-22(25)29-28-17-7-5-6-16(14-17)12-13-24-26-20-10-3-4-11-21(20)27-24/h1-15,30H,(H,26,27)(H,31,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,26,27,16,17,15,6,3,25,28,20,21,19,8,18,14,5,4,24,29,9,7,22,10,23,30,13,12,11,32,33,34,31/E:(3,4)(10,11)(20,21)(26,27)(31,32,33)/CRV:34.6/rA:34nCCCCCCCCCCONNCCCCCCCCCNCCCCCCNSOOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s9;w12;s13;s14;d15;s16;d17;d14s18;s18;w20;s21;s22;s23;s24;d25;s26;d27;d24s28;d22s29;s7;d31;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18N4O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3384 |
Area: | 629.697 |
Solvation: | -4.40398 |
Coulombic: | -54.1436 |
Bond Count [?]
All: | 38 |
Single: | 22 |
Double: | 16 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 470.501 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.05 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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