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Chemical ID: 6464363
Chemical ID:
6464363
Name [?]:
4-[[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]-6-azabicyclo[5.4.0]undeca-8,10,12-trien-5-one
SMILES [?]:
COc1ccc(cc1)c2[nH]c(nn2)SC3CCc4ccccc4NC3=O
InChi [?]:
InChI=1/C19H18N4O2S/c1-25-14-9-6-13(7-10-14)17-21-19(23-22-17)26-16-11-8-12-4-2-3-5-15(12)20-18(16)24/h2-7,9-10,16H,8,11H2,1H3,(H,20,24)(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,5,7,17,4,8,16,18,6,3,23,15,9,25,11,24,10,13,12,26,2,14/E:(6,7)(9,10)/rA:26cCOCCCCCCCNCNNSCCCCCCCCCNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;d9s12;s11;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s15s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.83343 |
Area: | 558.95 |
Solvation: | -4.14033 |
Coulombic: | -45.3532 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.22 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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