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Chemical ID: 4812763
Chemical ID:
4812763
Name [?]:
None
SMILES [?]:
CCCc1c2c(c3c4c(c(ncn4)SCCC)sc3n1)CC(OC2)(C)C
InChi [?]:
InChI=1/C20H25N3OS2/c1-5-7-14-13-10-24-20(3,4)9-12(13)15-16-17(26-18(15)23-14)19(22-11-21-16)25-8-6-2/h11H,5-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,25,26,2,16,3,15,21,24,12,6,5,4,7,8,9,19,10,22,13,11,20,23,14,18/E:(3,4)/rA:26nCCCCCCCCCCNCNSCCCSCNCCOCCC/rB:s1;s2;s3;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s10;s14;s15;s16;s9;d7s18;d4s19;s6;s21;s22;s5s23;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3OS2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1673 |
Area: | 589.694 |
Solvation: | -2.57504 |
Coulombic: | -25.9619 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 387.564 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.88 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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