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Chemical ID: 5928343
Chemical ID:
5928343
Name [?]:
None
SMILES [?]:
Cc1ccccc1Cn2c3ccccc3c4c2nc(nn4)SCCCCC(=O)NCCOC
InChi [?]:
InChI=1/C25H29N5O2S/c1-18-9-3-4-10-19(18)17-30-21-12-6-5-11-20(21)23-24(30)27-25(29-28-23)33-16-8-7-13-22(31)26-14-15-32-2/h3-6,9-12H,7-8,13-17H2,1-2H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,33,4,5,13,12,25,24,3,6,14,11,26,30,31,23,8,2,7,15,10,27,16,17,19,29,18,21,20,9,28,32,22/rA:33nCCCCCCCCNCCCCCCCCNCNNSCCCCCONCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s18;d19;d16s20;s19;s22;s23;s24;s25;s26;d27;s27;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N5O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1789 |
Area: | 748.808 |
Solvation: | -4.54134 |
Coulombic: | -49.0095 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.596 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.51 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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