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Chemical ID: 6456571
Chemical ID:
6456571
Name [?]:
2,6-bis[(5-nitro-2-furyl)methylene]-4-tert-butyl-cyclohexan-1-one
SMILES [?]:
CC(C)(C)C1CC(=Cc2ccc(o2)[N+](=O)[O-])C(=O)C(=Cc3ccc(o3)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C20H20N2O7/c1-20(2,3)14-8-12(10-15-4-6-17(28-15)21(24)25)19(23)13(9-14)11-16-5-7-18(29-16)22(26)27/h4-7,10-11,14H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,10,22,11,23,6,29,8,20,7,19,5,9,21,12,24,17,2,14,26,18,15,16,27,28,13,25/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(21,22)(24,25,26,27)(28,29)/CRV:21.5,22.5/rA:29nCCCCCCCCCCCCON+OO-COCCCCCCON+OO-C/rB:s1;s2;s2;s2;s5;s6;w7;s8;d9;s10;d11;s9s12;s12;d14;s14;s7;d17;s17;w19;s20;d21;s22;d23;s21s24;s24;d26;s26;s5s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.51616 |
Area: | 588.769 |
Solvation: | -15.2354 |
Coulombic: | -53.0978 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.382 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.15 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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