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Chemical ID: 6460702
Chemical ID:
6460702
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1OC)c2cc(c3c4ccccc4ccc3n2)C(=O)O
InChi [?]:
InChI=1/C23H19NO4/c1-3-28-21-12-15(9-11-20(21)27-2)19-13-17(23(25)26)22-16-7-5-4-6-14(16)8-10-18(22)24-19/h4-13H,3H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,11,2,19,18,20,17,22,7,23,8,5,13,21,6,16,14,24,12,9,4,15,26,25,27,28,10,3/E:(25,26)/rA:28nCCOCCCCCCOCCCCCCCCCCCCCCNCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;s12;d13;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;d15s23;d12s24;s14;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19NO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.73381 |
Area: | 573.101 |
Solvation: | -5.59372 |
Coulombic: | -48.3747 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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