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Chemical ID: 7066601
Chemical ID:
7066601
Name [?]:
2,5-dihydroxy-N-[(5-nitro-2-furyl)methyleneamino]benzamide
SMILES [?]:
c1cc(c(cc1O)C(=O)NN=Cc2ccc(o2)[N+](=O)[O-])O
InChi [?]:
InChI=1/C12H9N3O6/c16-7-1-3-10(17)9(5-7)12(18)14-13-6-8-2-4-11(21-8)15(19)20/h1-6,16-17H,(H,14,18)
InChi Info:
AuxInfo=1/1/N:1,14,2,15,5,12,6,13,4,3,16,8,11,10,18,7,21,9,19,20,17/E:(19,20)/CRV:15.5/rA:21nCCCCCCOCONNCCCCCON+OO-O/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s8;s10;w11;s12;d13;s14;d15;s13s16;s16;d18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9N3O6 |
All Atoms: | 30 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.80407 |
Area: | 497.354 |
Solvation: | -14.2379 |
Coulombic: | -67.2863 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.216 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.83 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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