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Chemical ID: 3968389
Chemical ID:
3968389
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1C)[nH]c(=O)c3c2oc(cc3=O)C(=O)OCCC(C)C
InChi [?]:
InChI=1/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:25,26,1,8,3,4,23,22,16,24,2,7,5,17,15,12,6,13,10,19,9,18,11,20,21,14/E:(1,2)/rA:26nCCCCCCCCNCOCCOCCCOCOOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s5d12;s13;s14;d15;s12s16;d17;s15;d19;s19;s21;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2695 |
Area: | 570.74 |
Solvation: | -3.99904 |
Coulombic: | -56.6727 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 355.384 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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