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Chemical ID: 5410942
Chemical ID:
5410942
Name [?]:
N-[2-(4-allylpiperazin-1-yl)phenyl]-2-(1-phenyltetrazol-5-yl)sulfanyl-acetamide
SMILES [?]:
C=CCN1CCN(CC1)c2ccccc2NC(=O)CSc3nnnn3c4ccccc4
InChi [?]:
InChI=1/C22H25N7OS/c1-2-12-27-13-15-28(16-14-27)20-11-7-6-10-19(20)23-21(30)17-31-22-24-25-26-29(22)18-8-4-3-5-9-18/h2-11H,1,12-17H2,(H,23,30)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,13,12,27,31,14,11,3,5,9,6,8,19,26,15,10,17,21,16,22,23,24,4,7,25,18,20/E:(4,5)(8,9)(13,14)(15,16)/rA:31nCCCNCCNCCCCCCCCNCOCSCNNNNCCCCCC/rB:d1;s2;s3;s4;s5;s6;s7;s4s8;s7;s10;d11;s12;d13;d10s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;s21s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N7OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6695 |
Area: | 678.883 |
Solvation: | -3.30257 |
Coulombic: | -40.9711 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.546 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.27 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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