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Chemical ID: 4610419
Chemical ID:
4610419
Name [?]:
None
SMILES [?]:
CCCN1CCc2c(sc3c2c(=O)n(c(n3)SCc4ccccc4)c5ccccc5)C1
InChi [?]:
InChI=1/C25H25N3OS2/c1-2-14-27-15-13-20-21(16-27)31-23-22(20)24(29)28(19-11-7-4-8-12-19)25(26-23)30-17-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,28,21,23,27,29,20,24,26,30,6,3,5,31,18,19,25,7,8,11,10,12,15,16,4,14,13,17,9/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCCCNCCCCSCCCONCNSCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s25;d26;s27;d28;d25s29;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3OS2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3848 |
Area: | 667.515 |
Solvation: | -2.30309 |
Coulombic: | -31.876 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 447.618 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.87 |
LogP (Chemaxon): | 6.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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