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Chemical ID: 6822227
Chemical ID:
6822227
Name [?]:
None
SMILES [?]:
CCCCCOc1cccc(c1)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C
InChi [?]:
InChI=1/C25H23N3O4S/c1-3-4-7-13-31-17-10-8-9-16(14-17)21-20-22(29)18-11-5-6-12-19(18)32-23(20)24(30)28(21)25-27-26-15(2)33-25/h5-6,8-12,14,21H,3-4,7,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,3,19,20,4,9,10,8,18,21,5,12,31,11,7,17,22,14,13,15,24,25,28,30,29,27,16,26,6,23,32/rA:33cCCCCCOCCCCCCCCCOCCCCCCOCCONCNNCSC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;d28;s29;d30;s28s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O4S |
All Atoms: | 56 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6687 |
Area: | 695.696 |
Solvation: | -4.72365 |
Coulombic: | -47.216 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 461.534 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.33 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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