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Chemical ID: 5374992
Chemical ID:
5374992
Name [?]:
methyl 4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]aminobenzoate
SMILES [?]:
COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C18H17N5O4S/c1-26-15-9-7-14(8-10-15)23-18(20-21-22-23)28-11-16(24)19-13-5-3-12(4-6-13)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,28,21,23,20,24,5,7,4,8,15,22,19,6,3,16,25,10,18,11,12,13,9,17,26,2,27,14/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCOCCCCCCNCNNNSCCONCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7675 |
Area: | 627.931 |
Solvation: | -4.93074 |
Coulombic: | -52.9378 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 399.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.66 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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