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Chemical ID: 4242958
Chemical ID:
4242958
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)NC(=O)Cc2coc3c2c4ccccc4cc3
InChi [?]:
InChI=1/C21H17NO3/c1-24-17-9-7-16(8-10-17)22-20(23)12-15-13-25-19-11-6-14-4-2-3-5-18(14)21(15)19/h2-11,13H,12H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,24,5,7,4,8,25,12,14,23,13,6,3,18,16,10,17,9,11,2,15/E:(7,8)(9,10)/rA:25nCOCCCCCCNCOCCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;s15;s13s16;d17;s18;d19;s20;d21;s18s22;d23;d16s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.25535 |
Area: | 526.38 |
Solvation: | -4.90415 |
Coulombic: | -34.738 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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