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Chemical ID: 5430364
Chemical ID:
5430364
Name [?]:
2-[5-(2,6-difluorophenyl)tetrazol-2-yl]-1-(2-methyl-1H-indol-3-yl)-ethanone
SMILES [?]:
Cc1c(c2ccccc2[nH]1)C(=O)Cn3nc(nn3)c4c(cccc4F)F
InChi [?]:
InChI=1/C18H13F2N5O/c1-10-16(11-5-2-3-8-14(11)21-10)15(26)9-25-23-18(22-24-25)17-12(19)6-4-7-13(17)20/h2-8,21H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,22,5,21,23,8,13,2,4,20,24,9,11,3,19,16,26,25,10,17,15,18,14,12/E:(6,7)(12,13)(19,20)/rA:26nCCCCCCCCCNCOCNNCNNCCCCCCFF/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s3;d11;s11;s13;s14;d15;s16;s14d17;s16;s19;d20;s21;d22;d19s23;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13F2N5O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95016 |
Area: | 531.491 |
Solvation: | -5.33712 |
Coulombic: | -29.7556 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.326 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.17 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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