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Chemical ID: 7145666
Chemical ID:
7145666
Name [?]:
None
SMILES [?]:
C[NH+]1CCc2c(sc3c2C(=O)NC(N3)c4c(cccc4Cl)Cl)C1
InChi [?]:
InChI=1/C16H15Cl2N3OS/c1-21-6-5-8-11(7-21)23-16-12(8)15(22)19-14(20-16)13-9(17)3-2-4-10(13)18/h2-4,14,20H,5-7H2,1H3,(H,19,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,18,17,19,4,3,23,5,16,20,6,9,15,13,10,8,22,21,12,14,2,11,7/E:(3,4)(9,10)(17,18)/rA:23cCN+CCCCSCCCONCNCCCCCCClClC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8s13;s13;s15;d16;s17;d18;d15s19;s20;s16;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16Cl2N3OS+ |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -19.9037 |
Area: | 515.875 |
Solvation: | -32.8005 |
Coulombic: | -3.6579 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 369.289 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.54 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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