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Chemical ID: 4387262
Chemical ID:
4387262
Name [?]:
None
SMILES [?]:
CCCN1CCc2c(sc3c2c(=O)n(c(n3)SCCC(C)C)c4ccc(cc4)C)C1
InChi [?]:
InChI=1/C24H31N3OS2/c1-5-12-26-13-10-19-20(15-26)30-22-21(19)23(28)27(18-8-6-17(4)7-9-18)24(25-22)29-14-11-16(2)3/h6-9,16H,5,10-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,22,29,2,25,27,24,28,6,19,3,5,18,30,20,26,23,7,8,11,10,12,15,16,4,14,13,17,9/E:(2,3)(6,7)(8,9)/rA:30cCCCNCCCCSCCCONCNSCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s15;s17;s18;s19;s20;s20;s14;s23;d24;s25;d26;d23s27;s26;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31N3OS2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.0611 |
Area: | 679.283 |
Solvation: | -1.92102 |
Coulombic: | -31.0146 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 441.655 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.66 |
LogP (Chemaxon): | 6.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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