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Chemical ID: 4900372
Chemical ID:
4900372
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)SC)CCCOC(C)C
InChi [?]:
InChI=1/C25H27NO4S/c1-15(2)29-13-5-12-26-22(17-7-9-18(31-4)10-8-17)21-23(27)19-14-16(3)6-11-20(19)30-24(21)25(26)28/h6-11,14-15,22H,5,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:30,31,1,24,26,3,18,22,19,21,4,25,27,7,29,2,17,20,6,5,10,16,8,11,13,15,9,14,28,12,23/E:(1,2)(7,8)(9,10)/rA:31cCCCCCCCCOCCOCONCCCCCCCSCCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s15;s25;s26;s27;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.458 |
Area: | 686.819 |
Solvation: | -4.71245 |
Coulombic: | -44.2731 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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