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Chemical ID: 4598553
Chemical ID:
4598553
Name [?]:
None
SMILES [?]:
Cc1ccc(c(c1)C)CSc2nc3c(c4c(s3)CN(CC4)Cc5ccccc5)c(=O)n2c6ccccc6
InChi [?]:
InChI=1/C31H29N3OS2/c1-21-13-14-24(22(2)17-21)20-36-31-32-29-28(30(35)34(31)25-11-7-4-8-12-25)26-15-16-33(19-27(26)37-29)18-23-9-5-3-6-10-23/h3-14,17H,15-16,18-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,26,35,25,27,34,36,24,28,33,37,3,4,21,20,7,22,18,9,2,6,23,5,32,15,16,14,13,29,11,12,19,31,30,10,17/E:(5,6)(7,8)(9,10)(11,12)/rA:37cCCCCCCCCCSCNCCCCSCNCCCCCCCCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s14;d15;s13s16;s16;s18;s19;s15s20;s19;s22;s23;d24;s25;d26;d23s27;s14;d29;s11s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H29N3OS2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.3398 |
Area: | 765.22 |
Solvation: | -2.79072 |
Coulombic: | -32.6058 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 523.714 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.68 |
LogP (Chemaxon): | 7.93 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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