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Chemical ID: 5852850
Chemical ID:
5852850
Name [?]:
None
SMILES [?]:
Cc1c(c2cc(c3ccccc3c2n1Cc4ccccc4)O)C(=O)OC
InChi [?]:
InChI=1/C22H19NO3/c1-14-20(22(25)26-2)18-12-19(24)16-10-6-7-11-17(16)21(18)23(14)13-15-8-4-3-5-9-15/h3-12,24H,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,19,18,20,9,10,17,21,8,11,5,15,2,16,7,12,4,6,3,13,23,14,22,24,25/E:(4,5)(8,9)/rA:26nCCCCCCCCCCCCCNCCCCCCCOCOOC/rB:s1;d2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;d4s12;s2s13;s14;s15;s16;d17;s18;d19;d16s20;s6;s3;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19NO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1217 |
Area: | 531.383 |
Solvation: | -3.16283 |
Coulombic: | -44.0452 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 345.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.14 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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