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Chemical ID: 6138874
Chemical ID:
6138874
Name [?]:
None
SMILES [?]:
Cc1c(sc2c1c(ncn2)Oc3ccc4c5c3CCCN5CCC4)C
InChi [?]:
InChI=1/C20H21N3OS/c1-12-13(2)25-20-17(12)19(21-11-22-20)24-16-8-7-14-5-3-9-23-10-4-6-15(16)18(14)23/h7-8,11H,3-6,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,23,19,24,18,14,13,22,20,9,2,3,15,17,12,6,16,7,5,8,10,21,11,4/rA:25cCCCSCCCNCNOCCCCCCCCCNCCCC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s7;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s16s20;s21;s22;s15s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.691 |
Area: | 510.475 |
Solvation: | -2.07091 |
Coulombic: | -26.2996 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 351.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.41 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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