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Chemical ID: 6693871
Chemical ID:
6693871
Name [?]:
4-hydroxy-N-[(5-nitro-2-furyl)methyleneamino]benzamide
SMILES [?]:
c1cc(ccc1C(=O)NN=Cc2ccc(o2)N(=O)=O)O
InChi [?]:
InChI=1/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,13,14,11,6,3,12,15,7,10,9,17,20,8,18,19,16/E:(1,2)(3,4)(18,19)/CRV:15.5/rA:20nCCCCCCCONNCCCCCONOOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;w10;s11;d12;s13;d14;s12s15;s15;d17;d17;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9N3O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.858954 |
Area: | 445.039 |
Solvation: | -10.267 |
Coulombic: | -56.2066 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.217 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.35 |
LogP (Chemaxon): | 1.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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