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Chemical ID: 5154681
Chemical ID:
5154681
Name [?]:
None
SMILES [?]:
Cc1c(ccc2c1NC(C3C2C=CC3)c4cccc(c4)OC)C(=O)O
InChi [?]:
InChI=1/C21H21NO3/c1-12-15(21(23)24)9-10-18-16-7-4-8-17(16)20(22-19(12)18)13-5-3-6-14(11-13)25-2/h3-7,9-11,16-17,20,22H,8H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,17,13,16,18,12,14,4,5,20,2,15,19,3,11,10,6,7,9,23,8,24,25,21/E:(23,24)/rA:25cCCCCCCCNCCCCCCCCCCCCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s6s10;s11;d12;s10s13;s9;s15;d16;s17;d18;d15s19;s19;s21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.68692 |
Area: | 518.825 |
Solvation: | -3.28371 |
Coulombic: | -48.7988 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.396 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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