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Chemical ID: 5074026
Chemical ID:
5074026
Name [?]:
None
SMILES [?]:
COc1ccccc1NC(=O)CN2C(=O)C3C4c5ccccc5C(C3C2=O)c6c4cccc6
InChi [?]:
InChI=1/C27H22N2O4/c1-33-20-13-7-6-12-19(20)28-21(30)14-29-26(31)24-22-15-8-2-3-9-16(15)23(25(24)27(29)32)18-11-5-4-10-17(18)22/h2-13,22-25H,14H2,1H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,20,21,31,32,6,5,19,22,30,33,7,4,12,18,23,29,28,8,3,10,17,24,16,25,14,26,9,13,11,15,27,2/E:(2,3,4,5)(8,9,10,11)(15,16,17,18)(22,23)(24,25)(26,27)(31,32)/rA:33cCOCCCCCCNCOCNCOCCCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s16s24;s13s25;d26;s24;s17s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2554 |
Area: | 622.663 |
Solvation: | -5.31115 |
Coulombic: | -53.8032 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 438.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.24 |
LogP (Chemaxon): | 3.35 |
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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