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Chemical ID: 5841255
Chemical ID:
5841255
Name [?]:
3-[[4-(4-nitrophenyl)thiazol-2-yl]aminoiminomethyl]phenol
SMILES [?]:
c1cc(cc(c1)O)C=NNc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H12N4O3S/c21-14-3-1-2-11(8-14)9-17-19-16-18-15(10-24-16)12-4-6-13(7-5-12)20(22)23/h1-10,21H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,21,18,20,4,8,14,3,16,19,5,13,11,9,12,10,22,7,23,24,15/E:(4,5)(6,7)(22,23)/CRV:20.5/rA:24nCCCCCCOCNNCNCCSCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N4O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.99981 |
Area: | 556.422 |
Solvation: | -8.91074 |
Coulombic: | -43.7698 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.54 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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