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Chemical ID: 4621632
Chemical ID:
4621632
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2c3c(c4c5c(c(ncn5)N6CCOCC6)sc4n2)CCCC3
InChi [?]:
InChI=1/C23H22N4OS/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)18-20-21(29-23(18)26-19)22(25-14-24-20)27-10-12-28-13-11-27/h1-3,6-7,14H,4-5,8-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,27,28,3,5,26,29,18,22,19,21,15,4,9,8,10,7,11,12,13,24,16,14,25,17,20,23/E:(2,3)(6,7)(10,11)(12,13)/rA:29nCCCCCCCCCCCCCNCNNCCOCCSCNCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;s11;d12;s13;d14;d11s15;s13;s17;s18;s19;s20;s17s21;s12;d10s23;d7s24;s9;s26;s27;s8s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2276 |
Area: | 574.891 |
Solvation: | -3.14465 |
Coulombic: | -33.6079 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 402.513 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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