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Chemical ID: 5570122
Chemical ID:
5570122
Name [?]:
3-[4-[2-(1H-benzoimidazol-2-yl)vinyl]phenyl]azo-4-hydroxy-naphthalene-1-sulfonic acid
SMILES [?]:
c1ccc2c(c1)c(cc(c2O)N=Nc3ccc(cc3)C=Cc4[nH]c5ccccc5n4)S(=O)(=O)O
InChi [?]:
InChI=1/C25H18N4O4S/c30-25-19-6-2-1-5-18(19)23(34(31,32)33)15-22(25)29-28-17-12-9-16(10-13-17)11-14-24-26-20-7-3-4-8-21(20)27-24/h1-15,30H,(H,26,27)(H,31,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,26,27,6,3,25,28,16,18,20,15,19,21,8,17,14,5,4,24,29,9,7,22,10,23,30,13,12,11,32,33,34,31/E:(3,4)(7,8)(9,10)(12,13)(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;s17;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: | 10.7414 |
Area: | 598.894 |
Solvation: | -4.23097 |
Coulombic: | -54.1688 |
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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