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Chemical ID: 6326510
Chemical ID:
6326510
Name [?]:
[4-[(3,5-dinitrobenzoyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C21H14N4O7/c26-20(16-10-17(24(28)29)12-18(11-16)25(30)31)23-22-13-14-6-8-19(9-7-14)32-21(27)15-4-2-1-3-5-15/h1-13H,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,14,11,15,22,26,24,16,13,4,21,23,25,10,19,7,17,18,30,27,20,8,31,32,28,29,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(24,25)(28,29,30,31)/CRV:24.5,25.5/rA:32nCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s23;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14N4O7 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.368555 |
Area: | 663.516 |
Solvation: | -16.9564 |
Coulombic: | -55.2009 |
Bond Count [?]
All: | 34 |
Single: | 20 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 434.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.38 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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