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Chemical ID: 7432345
Chemical ID:
7432345
Name [?]:
4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]aminobenzoic acid
SMILES [?]:
c1cc(ccc1C(=O)O)NC(=O)CSc2nnnn2c3ccc(cc3)Cl
InChi [?]:
InChI=1/C16H12ClN5O3S/c17-11-3-7-13(8-4-11)22-16(19-20-21-22)26-9-14(23)18-12-5-1-10(2-6-12)15(24)25/h1-8H,9H2,(H,18,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,22,24,2,4,21,25,13,6,23,3,20,11,7,15,26,10,16,17,18,19,12,8,9,14/E:(1,2)(3,4)(5,6)(7,8)(24,25)/rA:26nCCCCCCCOONCOCSCNNNNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClN5O3S |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5529 |
Area: | 601.278 |
Solvation: | -3.47903 |
Coulombic: | -54.6485 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.817 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.04 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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