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Chemical ID: 6762753
Chemical ID:
6762753
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2c5nccs5)C)C
InChi [?]:
InChI=1/C25H22N2O4S/c1-4-10-30-17-7-5-16(6-8-17)21-20-22(28)18-12-14(2)15(3)13-19(18)31-23(20)24(29)27(21)25-26-9-11-32-25/h5-9,11-13,21H,4,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,31,2,7,9,6,10,28,3,29,16,19,17,18,8,5,15,20,12,11,13,22,23,26,27,25,14,24,4,21,30/E:(5,6)(7,8)/rA:32cCCCOCCCCCCCCCOCCCCCCOCCONCNCCSCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;d26;s27;d28;s26s29;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4S |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7463 |
Area: | 656.798 |
Solvation: | -4.67362 |
Coulombic: | -47.6699 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.13 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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