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Chemical ID: 4530284
Chemical ID:
4530284
Name [?]:
4-[3-(4-cyano-2-nitro-phenoxy)propoxy]-3-nitro-benzonitrile
SMILES [?]:
c1cc(c(cc1C#N)[N+](=O)[O-])OCCCOc2ccc(cc2[N+](=O)[O-])C#N
InChi [?]:
InChI=1/C17H12N4O6/c18-10-12-2-4-16(14(8-12)20(22)23)26-6-1-7-27-17-5-3-13(11-19)9-15(17)21(24)25/h2-5,8-9H,1,6-7H2
InChi Info:
AuxInfo=1/0/N:14,1,19,2,18,13,15,5,21,7,26,6,20,4,22,3,17,8,27,9,23,10,11,24,25,12,16/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)(26,27)/CRV:20.5,21.5/rA:27nCCCCCCCNN+OO-OCCCOCCCCCCN+OO-CN/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;d9;s9;s3;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s23;s20;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N4O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -5.44241 |
Area: | 615.507 |
Solvation: | -20.8301 |
Coulombic: | -36.3446 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.301 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 10 |
XLogP: | 3.01 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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