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Chemical ID: 7028239
Chemical ID:
7028239
Name [?]:
None
SMILES [?]:
CCN(CC)Cc1[nH]c(=O)c2c3c(sc2n1)CCCC3
InChi [?]:
InChI=1/C15H21N3OS/c1-3-18(4-2)9-12-16-14(19)13-10-7-5-6-8-11(10)20-15(13)17-12/h3-9H2,1-2H3,(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,19,18,20,17,6,12,13,7,11,9,15,8,16,3,10,14/E:(1,2)(3,4)/rA:20nCCNCCCCNCOCCCSCNCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s9;s11;d12;s13;d11s14;d7s15;s13;s17;s18;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21N3OS |
All Atoms: | 41 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86521 |
Area: | 478.047 |
Solvation: | -2.08597 |
Coulombic: | -31.614 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.03 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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