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Chemical ID: 6540769
Chemical ID:
6540769
Name [?]:
2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-chromene-3-carboxamide
SMILES [?]:
c1ccc2c(c1)cc(c(=O)o2)C(=O)Nc3ncc(s3)Cc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C21H13F3N2O3S/c22-21(23,24)14-6-3-4-12(8-14)9-15-11-25-20(30-15)26-18(27)16-10-13-5-1-2-7-17(13)29-19(16)28/h1-8,10-11H,9H2,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,6,24,3,26,20,7,17,21,5,25,18,8,4,12,9,15,27,28,29,30,16,14,13,10,11,19/E:(22,23,24)/rA:30nCCCCCCCCCOOCONCNCCSCCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s4s9;s8;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13F3N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.70429 |
Area: | 615.817 |
Solvation: | -5.69115 |
Coulombic: | -63.4614 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 430.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.54 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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