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Chemical ID: 4285954
Chemical ID:
4285954
Name [?]:
1-nitro-4-[5-(4-nitrophenoxy)pentoxy]benzene
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])OCCCCCOc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H18N2O6/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2
InChi Info:
AuxInfo=1/0/N:13,12,14,1,5,19,21,2,4,18,22,11,15,6,20,3,17,7,23,8,9,24,25,10,16/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)(24,25)/CRV:18.5,19.5/rA:25nCCCCCCN+OO-OCCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.033637 |
Area: | 599.234 |
Solvation: | -15.0145 |
Coulombic: | -37.4182 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 346.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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