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Chemical ID: 7043835
Chemical ID:
7043835
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(c3c(nc(=S)[nH]c3N2)N)c4ccc(cc4)C(=O)OC)C(=O)C1)C
InChi [?]:
InChI=1/C21H22N4O3S/c1-21(2)8-12-15(13(26)9-21)14(10-4-6-11(7-5-10)19(27)28-3)16-17(22)24-20(29)25-18(16)23-12/h4-7,14H,8-9H2,1-3H3,(H4,22,23,24,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,25,17,21,18,20,3,28,16,19,4,26,6,5,7,8,13,22,10,2,15,14,9,12,27,23,24,11/E:(1,2)(4,5)(6,7)/rA:29cCCCCCCCCNCSNCNNCCCCCCCOOCCOCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s9;d10;s10;d7s12;s4s13;s8;s6;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s5;d26;s2s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O3S |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1761 |
Area: | 584.414 |
Solvation: | -3.43423 |
Coulombic: | -72.7739 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 410.491 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.49 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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