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Chemical ID: 6415836
Chemical ID:
6415836
Name [?]:
1-[[5-(5-chloro-4-methyl-2-nitro-phenyl)-2-furyl]methyleneamino]-2-nitro-guanidine
SMILES [?]:
Cc1cc(c(cc1Cl)c2ccc(o2)C=NNC(=N[N+](=O)[O-])N)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H11ClN6O5/c1-7-4-11(19(21)22)9(5-10(7)14)12-3-2-8(25-12)6-16-17-13(15)18-20(23)24/h2-6H,1H3,(H3,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,11,10,3,6,14,2,12,5,7,4,9,17,8,22,15,16,18,23,19,24,25,20,21,13/E:(21,22)(23,24)/CRV:19.5,20.5/rA:25nCCCCCCCClCCCCOCNNCNN+OO-NN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s9s12;s12;w14;s15;s16;w17;s18;d19;s19;s17;s4;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11ClN6O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.31186 |
Area: | 509.033 |
Solvation: | -10.414 |
Coulombic: | -59.7551 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.717 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 4.26 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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