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Chemical ID: 4563925
Chemical ID:
4563925
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C(=NO)COc2ccc3c(c2)oc(=O)c4c3CCC4
InChi [?]:
InChI=1/C21H19NO4/c1-13-5-7-14(8-6-13)19(22-24)12-25-15-9-10-17-16-3-2-4-18(16)21(23)26-20(17)11-15/h5-11,24H,2-4,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,3,7,4,6,14,15,18,11,2,5,13,23,16,22,8,17,20,9,21,10,12,19/E:(5,6)(7,8)/rA:26nCCCCCCCCNOCOCCCCCCOCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s20;s16d22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.22892 |
Area: | 559.794 |
Solvation: | -4.76591 |
Coulombic: | -39.8354 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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