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Chemical ID: 7319070
Chemical ID:
7319070
Name [?]:
None
SMILES [?]:
CN(Cc1[nH]c(=O)c2c3c(sc2n1)CCC3)C4CCCCC4
InChi [?]:
InChI=1/C17H23N3OS/c1-20(11-6-3-2-4-7-11)10-14-18-16(21)15-12-8-5-9-13(12)22-17(15)19-14/h11H,2-10H2,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,15,18,22,16,14,3,17,9,10,4,8,6,12,5,13,2,7,11/E:(3,4)(6,7)/rA:22cCNCCNCOCCCSCNCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d8s11;d4s12;s10;s14;s9s15;s2;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N3OS |
All Atoms: | 45 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4874 |
Area: | 503.957 |
Solvation: | -2.11157 |
Coulombic: | -31.9045 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 317.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.44 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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