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Chemical ID: 4778605
Chemical ID:
4778605
Name [?]:
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)-ethanone
SMILES [?]:
c1ccc(cc1)N2CCN(CC2)C(=O)CSc3nnnn3c4ccc(cc4)O
InChi [?]:
InChI=1/C19H20N6O2S/c26-17-8-6-16(7-9-17)25-19(20-21-22-25)28-14-18(27)24-12-10-23(11-13-24)15-4-2-1-3-5-15/h1-9,26H,10-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,23,27,24,26,8,12,9,11,15,4,22,25,13,17,18,19,20,7,10,21,28,14,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28nCCCCCCNCCNCCCOCSCNNNNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N6O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1042 |
Area: | 613.494 |
Solvation: | -4.23316 |
Coulombic: | -44.9579 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.79 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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