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Chemical ID: 4234785
Chemical ID:
4234785
Name [?]:
methyl 4-[5-(phenylcarbamoylmethylsulfanyl)tetrazol-1-yl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccccc3
InChi [?]:
InChI=1/C17H15N5O3S/c1-25-16(24)12-7-9-14(10-8-12)22-17(19-20-21-22)26-11-15(23)18-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,23)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,26,6,10,7,9,17,5,21,8,18,3,12,20,13,14,15,11,19,4,2,16/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCOCOCCCCCCNCNNNSCCONCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s11d14;s12;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N5O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0696 |
Area: | 588.35 |
Solvation: | -3.63913 |
Coulombic: | -46.8323 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 369.399 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.74 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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