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Chemical ID: 6825887
Chemical ID:
6825887
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)OCC(=O)N)Cc5ccc6c(c5)OCO6
InChi [?]:
InChI=1/C27H20N2O7/c28-22(30)13-33-17-8-6-16(7-9-17)24-23-25(31)18-3-1-2-4-19(18)36-26(23)27(32)29(24)12-15-5-10-20-21(11-15)35-14-34-20/h1-11,24H,12-14H2,(H2,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,29,17,21,18,20,30,33,27,23,35,28,16,19,5,4,31,32,24,9,15,7,10,12,26,14,25,8,13,22,36,34,11/E:(6,7)(8,9)/rA:36cCCCCCCCOCCOCONCCCCCCCOCCONCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s10;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s24;s14;s27;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H20N2O7 |
All Atoms: | 56 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.04259 |
Area: | 649.776 |
Solvation: | -8.20183 |
Coulombic: | -83.1245 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 484.457 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.46 |
LogP (Chemaxon): | 2.54 |
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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