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Chemical ID: 6444939
Chemical ID:
6444939
Name [?]:
1-[[5-(3-chloro-4-methyl-phenyl)-2-furyl]methyleneamino]-2-nitro-guanidine
SMILES [?]:
Cc1ccc(cc1Cl)c2ccc(o2)C=NNC(=N[N+](=O)[O-])N
InChi [?]:
InChI=1/C13H12ClN5O3/c1-8-2-3-9(6-11(8)14)12-5-4-10(22-12)7-16-17-13(15)18-19(20)21/h2-7H,1H3,(H3,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,4,11,10,6,14,2,5,12,7,9,17,8,22,15,16,18,19,20,21,13/E:(20,21)/CRV:19.5/rA:22nCCCCCCCClCCCCOCNNCNN+OO-N/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s9s12;s12;w14;s15;s16;w17;s18;d19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12ClN5O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.44554 |
Area: | 481.809 |
Solvation: | -5.59968 |
Coulombic: | -51.7465 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.719 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.49 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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