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Chemical ID: 6463909
Chemical ID:
6463909
Name [?]:
None
SMILES [?]:
CCC(=O)N1c2ccccc2-c3c(nc(nn3)SC)OC1c4ccc(o4)c5ccc(cc5C)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H21N5O5S/c1-4-21(31)29-18-8-6-5-7-17(18)22-23(26-25(36-3)28-27-22)35-24(29)20-12-11-19(34-20)16-10-9-15(30(32)33)13-14(16)2/h5-13,24H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,19,2,9,8,10,7,29,28,24,23,31,32,30,27,11,6,25,22,3,12,13,21,15,14,17,16,5,34,4,35,36,26,20,18/E:(32,33)/CRV:30.5/rA:36cCCCONCCCCCCCCNCNNSCOCCCCCOCCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s13;s5s20;s21;d22;s23;d24;s22s25;s25;s27;d28;s29;d30;d27s31;s32;s30;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21N5O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.67826 |
Area: | 697.824 |
Solvation: | -8.76735 |
Coulombic: | -58.1589 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.531 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.13 |
LogP (Chemaxon): | 4.93 |
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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