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Chemical ID: 7632111
Chemical ID:
7632111
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)OC(=O)c6ccc(cc6)N=C(N)N)O
InChi [?]:
InChI=1/C28H19N3O6/c29-27(30)31-16-7-5-15(6-8-16)25(33)35-18-10-12-22-24(14-18)36-23-13-17(32)9-11-21(23)28(22)20-4-2-1-3-19(20)26(34)37-28/h1-14,32H,(H4,29,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,28,32,29,31,13,21,12,20,15,23,27,30,14,22,5,4,11,19,16,18,25,7,34,10,35,36,33,37,26,8,24,17,9/E:(5,6)(7,8)(29,30)/rA:37cCCCCCCCOOCCCCCCCOCCCCCCOCOCCCCCCNCNNO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s10s18;d19;s20;d21;d18s22;s22;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s34;s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H19N3O6 |
All Atoms: | 56 |
Heavy Atoms: | 37 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.3775 |
Area: | 708.685 |
Solvation: | -5.33964 |
Coulombic: | -102.812 |
Bond Count [?]
All: | 42 |
Single: | 27 |
Double: | 15 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.33 |
LogP (Chemaxon): | None |
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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