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Chemical ID: 5488885
Chemical ID:
5488885
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)[nH]c(n3)CN4CCCCC4)C1
InChi [?]:
InChI=1/C17H23N3OS/c1-11-5-6-12-13(9-11)22-17-15(12)16(21)18-14(19-17)10-20-7-3-2-4-8-20/h11H,2-10H2,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,3,4,17,21,22,15,2,5,6,13,9,10,8,12,14,16,11,7/E:(3,4)(7,8)/rA:22cCCCCCCSCCCONCNCNCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;s17;s18;s19;s16s20;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3303 |
Area: | 495.693 |
Solvation: | -2.06199 |
Coulombic: | -31.8642 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 317.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.55 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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