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Chemical ID: 6401836
Chemical ID:
6401836
Name [?]:
4-methoxy-N-[(5-nitro-2-furyl)methyleneamino]benzamide
SMILES [?]:
COc1ccc(cc1)C(=O)NN=Cc2ccc(o2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H11N3O5/c1-20-10-4-2-9(3-5-10)13(17)15-14-8-11-6-7-12(21-11)16(18)19/h2-8H,1H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,15,16,13,6,3,14,17,9,12,11,19,10,20,21,2,18/E:(2,3)(4,5)(18,19)/CRV:16.5/rA:21nCOCCCCCCCONNCCCCCON+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;w12;s13;d14;s15;d16;s14s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N3O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.71115 |
Area: | 465.856 |
Solvation: | -10.9352 |
Coulombic: | -47.2066 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 289.244 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.55 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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