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Chemical ID: 3890209
Chemical ID:
3890209
Name [?]:
methyl 4-[5-[(3-methoxyphenyl)carbamoylmethylsulfanyl]tetrazol-1-yl]benzoate
SMILES [?]:
COc1cccc(c1)NC(=O)CSc2nnnn2c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C18H17N5O4S/c1-26-15-5-3-4-13(10-15)19-16(24)11-28-18-20-21-22-23(18)14-8-6-12(7-9-14)17(25)27-2/h3-10H,11H2,1-2H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,28,5,6,4,21,23,20,24,8,12,22,7,19,3,10,25,14,9,15,16,17,18,11,26,2,27,13/E:(6,7)(8,9)/rA:28nCOCCCCCCNCOCSCNNNNCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;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: | 10.878 |
Area: | 628.415 |
Solvation: | -4.83239 |
Coulombic: | -53.2053 |
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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