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Chemical ID: 7081456
Chemical ID:
7081456
Name [?]:
None
SMILES [?]:
CCCOc1cccc(c1)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2c5nnc(s5)CC)C)C
InChi [?]:
InChI=1/C26H25N3O4S/c1-5-10-32-17-9-7-8-16(13-17)22-21-23(30)18-11-14(3)15(4)12-19(18)33-24(21)25(31)29(22)26-28-27-20(6-2)34-26/h7-9,11-13,22H,5-6,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,34,33,2,31,7,8,6,3,16,19,10,17,18,9,5,15,20,29,12,11,13,22,23,26,28,27,25,14,24,4,21,30/rA:34cCCCOCCCCCCCCCOCCCCCCOCCONCNNCSCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;d26;s27;d28;s26s29;s29;s31;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O4S |
All Atoms: | 59 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9436 |
Area: | 703.76 |
Solvation: | -4.65038 |
Coulombic: | -46.7175 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 475.561 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.32 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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