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Chemical ID: 4904116
Chemical ID:
4904116
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)OC)c5nnc(s5)CC(C)C
InChi [?]:
InChI=1/C25H23N3O4S/c1-13(2)10-19-26-27-25(33-19)28-21(15-6-5-7-16(12-15)31-4)20-22(29)17-11-14(3)8-9-18(17)32-23(20)24(28)30/h5-9,11-13,21H,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:32,33,1,24,19,18,20,3,4,30,7,22,31,2,17,21,6,5,28,10,16,8,11,13,25,27,26,15,9,14,23,12,29/E:(1,2)/rA:33cCCCCCCCCOCCOCONCCCCCCCOCCNNCSCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s15;d25;s26;d27;s25s28;s28;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0509 |
Area: | 672.616 |
Solvation: | -4.7645 |
Coulombic: | -46.8304 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 461.534 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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