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Chemical ID: 5510395
Chemical ID:
5510395
Name [?]:
methyl 1-[2-[[4-allyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILES [?]:
COC(=O)C1CCN(CC1)C(=O)CSc2nnc(n2CC=C)c3ccccc3F
InChi [?]:
InChI=1/C20H23FN4O3S/c1-3-10-25-18(15-6-4-5-7-16(15)21)22-23-20(25)29-13-17(26)24-11-8-14(9-12-24)19(27)28-2/h3-7,14H,1,8-13H2,2H3
InChi Info:
AuxInfo=1/0/N:22,1,21,25,26,24,27,6,10,20,7,9,13,5,23,28,11,18,3,15,29,17,16,8,19,12,4,2,14/E:(8,9)(11,12)/rA:29nCOCOCCCNCCCOCSCNNCNCCCCCCCCCF/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s8;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23FN4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0484 |
Area: | 643.479 |
Solvation: | -5.03857 |
Coulombic: | -51.4485 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.486 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.12 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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