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Chemical ID: 3904556
Chemical ID:
3904556
Name [?]:
N-[3-[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]aminophenyl]acetamide
SMILES [?]:
CC(=O)Nc1cccc(c1)NC(=O)CSc2nnnn2c3cccc(c3)F
InChi [?]:
InChI=1/C17H15FN6O2S/c1-11(25)19-13-5-3-6-14(9-13)20-16(26)10-27-17-21-22-23-24(17)15-7-2-4-12(18)8-15/h2-9H,10H2,1H3,(H,19,25)(H,20,26)
InChi Info:
AuxInfo=1/1/N:1,23,7,24,6,8,22,26,10,14,2,25,5,9,21,12,16,27,4,11,17,18,19,20,3,13,15/rA:27nCCONCCCCCCNCOCSCNNNNCCCCCCF/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15FN6O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.04 |
Area: | 595.602 |
Solvation: | -4.8501 |
Coulombic: | -48.3959 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.405 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.22 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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