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Chemical ID: 4489836
Chemical ID:
4489836
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)OCC(=O)N)Cc5ccc6c(c5)OCO6
InChi [?]:
InChI=1/C28H22N2O7/c1-15-2-8-20-19(10-15)26(32)24-25(17-4-6-18(7-5-17)34-13-23(29)31)30(28(33)27(24)37-20)12-16-3-9-21-22(11-16)36-14-35-21/h2-11,25H,12-14H2,1H3,(H2,29,31)
InChi Info:
AuxInfo=1/1/N:1,3,30,18,22,19,21,4,31,7,34,28,24,36,2,29,17,20,6,5,32,33,25,10,16,8,11,13,27,15,26,9,14,23,37,35,12/E:(4,5)(6,7)/rA:37cCCCCCCCCOCCOCONCCCCCCCOCCONCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;d25;s25;s15;s28;s29;d30;s31;d32;d29s33;s33;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H22N2O7 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0305 |
Area: | 721.601 |
Solvation: | -8.00956 |
Coulombic: | -83.3089 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 498.484 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.89 |
LogP (Chemaxon): | 3.01 |
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.
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