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Chemical ID: 6647185
Chemical ID:
6647185
Name [?]:
[1-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]-2-naphthyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)COc4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H19N3O6/c30-25(17-34-21-13-11-20(12-14-21)29(32)33)28-27-16-23-22-9-5-4-6-18(22)10-15-24(23)35-26(31)19-7-2-1-3-8-19/h1-16H,17H2,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,14,3,5,17,12,29,31,28,32,11,20,25,13,4,30,27,18,19,10,23,7,21,22,33,24,8,34,35,26,9/E:(2,3)(7,8)(11,12)(13,14)(32,33)/CRV:29.5/rA:35nCCCCCCCOOCCCCCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s19;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19N3O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.58455 |
Area: | 703.59 |
Solvation: | -12.0052 |
Coulombic: | -57.9069 |
Bond Count [?]
All: | 38 |
Single: | 23 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.446 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 6.21 |
LogP (Chemaxon): | 5.2 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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