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Chemical ID: 4561108
Chemical ID:
4561108
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1O)OC)C2c3c(c4ccccc4[nH]3)CC(N2)C(=O)O
InChi [?]:
InChI=1/C20H20N2O5/c1-26-15-7-10(8-16(27-2)19(15)23)17-18-12(9-14(22-17)20(24)25)11-5-3-4-6-13(11)21-18/h3-8,14,17,21-23H,9H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,11,17,18,16,19,4,6,22,5,15,14,20,23,3,7,12,13,8,25,21,24,9,26,27,2,10/E:(1,2)(7,8)(15,16)(24,25)(26,27)/rA:27cCOCCCCCCOOCCCCCCCCCCNCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s5;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s14;s22;s12s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.5641 |
Area: | 562.612 |
Solvation: | -6.5012 |
Coulombic: | -77.7 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.383 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.95 |
LogP (Chemaxon): | 0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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