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Chemical ID: 7326846
Chemical ID:
7326846
Name [?]:
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-tetralin-1-yl-propanamide
SMILES [?]:
Cc1ccc(cc1C)c2nnc(o2)SC(C)C(=O)NC3CCCc4c3cccc4
InChi [?]:
InChI=1/C23H25N3O2S/c1-14-11-12-18(13-15(14)2)22-25-26-23(28-22)29-16(3)21(27)24-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-13,16,20H,6,8,10H2,1-3H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,8,16,28,27,22,29,23,26,21,3,4,6,2,7,15,24,5,25,20,17,9,12,19,10,11,18,13,14/rA:29cCCCCCCCCCNNCOSCCCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s9s12;s12;s14;s15;s15;d17;s17;s19;s20;s21;s22;s23;s20s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2S |
All Atoms: | 54 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.4223 |
Area: | 634.1 |
Solvation: | -2.43019 |
Coulombic: | -39.0748 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.3 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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