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Chemical ID: 6934596
Chemical ID:
6934596
Name [?]:
4-chloro-N-hexyl-3,5-dinitro-benzamide
SMILES [?]:
CCCCCCNC(=O)c1cc(c(c(c1)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H16ClN3O5/c1-2-3-4-5-6-15-13(18)9-7-10(16(19)20)12(14)11(8-9)17(21)22/h7-8H,2-6H2,1H3,(H,15,18)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,6,11,15,10,12,14,13,8,19,7,20,16,9,21,22,17,18/E:(7,8)(10,11)(16,17)(19,20,21,22)/CRV:16.5,17.5/rA:22nCCCCCCNCOCCCCCCN+OO-ClN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s12;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16ClN3O5 |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -2.14692 |
Area: | 545.279 |
Solvation: | -15.7789 |
Coulombic: | -35.9647 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 329.736 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.08 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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