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Chemical ID: 5927152
Chemical ID:
5927152
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCNC(=O)CSc2nc3c(c4ccccc4n3Cc5cccc(c5)Cl)nn2
InChi [?]:
InChI=1/C26H22ClN5OS/c27-20-10-6-9-19(15-20)16-32-22-12-5-4-11-21(22)24-25(32)29-26(31-30-24)34-17-23(33)28-14-13-18-7-2-1-3-8-18/h1-12,15H,13-14,16-17H2,(H,28,33)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,21,28,3,5,27,29,19,22,7,8,31,25,12,4,26,30,18,23,10,17,16,14,32,9,15,33,34,24,11,13/E:(2,3)(7,8)/rA:34nCCCCCCCCNCOCSCNCCCCCCCCNCCCCCCCClNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s24;s25;s26;d27;s28;d29;d26s30;s30;d17;d14s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22ClN5OS |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.2533 |
Area: | 743.272 |
Solvation: | -3.3285 |
Coulombic: | -42.9901 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 488.005 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.95 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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