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Chemical ID: 4278576
Chemical ID:
4278576
Name [?]:
3-nitro-N-[(5-nitro-2-furyl)methyleneamino]benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)NN=Cc2ccc(o2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H8N4O6/c17-12(8-2-1-3-9(6-8)15(18)19)14-13-7-10-4-5-11(22-10)16(20)21/h1-7H,(H,14,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,17,4,14,3,5,15,18,10,13,12,7,20,11,8,9,21,22,19/E:(18,19)(20,21)/CRV:15.5,16.5/rA:22nCCCCCCN+OO-CONNCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;w13;s14;d15;s16;d17;s15s18;s18;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8N4O6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.803 |
Area: | 481.894 |
Solvation: | -14.8503 |
Coulombic: | -50.7849 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 304.215 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.4 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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