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Chemical ID: 4673574
Chemical ID:
4673574
Name [?]:
2-hydroxy-N-(6-nitrobenzothiazol-2-yl)-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-])O
InChi [?]:
InChI=1/C14H9N3O4S/c18-11-4-2-1-3-9(11)13(19)16-14-15-10-6-5-8(17(20)21)7-12(10)22-14/h1-7,18H,(H,15,16,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,13,16,15,5,12,4,17,7,10,11,9,19,22,8,20,21,18/E:(20,21)/CRV:17.5/rA:22nCCCCCCCONCNCCCCCCSN+OO-O/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s15;d19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9N3O4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.17391 |
Area: | 498.006 |
Solvation: | -9.27624 |
Coulombic: | -52.8321 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 315.305 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.69 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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