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Chemical ID: 5269135
Chemical ID:
5269135
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)C2c3c(=O)c4ccccc4oc3C(=O)N2Cc5ccco5
InChi [?]:
InChI=1/C25H21NO7/c1-29-18-11-14(12-19(30-2)23(18)31-3)21-20-22(27)16-8-4-5-9-17(16)33-24(20)25(28)26(21)13-15-7-6-10-32-15/h4-12,21H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,19,20,31,30,18,21,32,4,6,28,5,29,17,22,3,7,14,13,15,8,24,25,27,16,26,2,11,9,33,23/E:(1,2)(11,12)(18,19)(29,30)/rA:33cCOCCCCCCOCOCCCCOCCCCCCOCCONCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;d29;s30;d31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21NO7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.67688 |
Area: | 642.605 |
Solvation: | -9.38825 |
Coulombic: | -61.6758 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.437 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.17 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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