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Chemical ID: 3887679
Chemical ID:
3887679
Name [?]:
None
SMILES [?]:
CCOC(=O)C(C)N1c2c(c3c(s2)CCCC3)C(=NCC1=O)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C26H32N2O3S/c1-6-31-25(30)16(2)28-21(29)15-27-23(17-11-13-18(14-12-17)26(3,4)5)22-19-9-7-8-10-20(19)32-24(22)28/h11-14,16H,6-10,15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,7,30,31,32,2,16,15,17,14,24,28,25,27,20,6,23,26,11,12,21,10,18,9,4,29,19,8,22,5,3,13/E:(3,4,5)(11,12)(13,14)/rA:32cCCOCOCCNCCCCSCCCCCNCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s6;s8;d9;s10;d11;s9s12;s12;s14;s15;s11s16;s10;d18;s19;s8s20;d21;s18;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N2O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2958 |
Area: | 661.899 |
Solvation: | -3.25164 |
Coulombic: | -44.0052 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 452.61 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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