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Chemical ID: 5840908
Chemical ID:
5840908
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C2CC(=C3C(N(c4ccccc4N=C3C2)C(=O)C5CC5)c6ccco6)O
InChi [?]:
InChI=1/C28H26N2O3/c1-17-8-10-18(11-9-17)20-15-22-26(24(31)16-20)27(25-7-4-14-33-25)30(28(32)19-12-13-19)23-6-3-2-5-21(23)29-22/h2-11,14,19-20,27,31H,12-13,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,30,18,15,29,3,7,4,6,26,27,31,22,9,2,5,25,8,19,21,14,10,28,11,12,23,20,13,33,24,32/E:(8,9)(10,11)(12,13)/rA:33cCCCCCCCCCCCCNCCCCCCNCCCOCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s11d20;s8s21;s13;d23;s23;s25;s25s26;s12;d28;s29;d30;s28s31;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.6957 |
Area: | 622.197 |
Solvation: | -4.85926 |
Coulombic: | -42.4374 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 438.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.1 |
LogP (Chemaxon): | 4.75 |
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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