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Chemical ID: 4827053
Chemical ID:
4827053
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2C(=O)NC(N3)c4ccc(c(c4)Cl)OC)C1
InChi [?]:
InChI=1/C17H18ClN3O2S/c1-21-6-5-10-13(8-21)24-17-14(10)16(22)19-15(20-17)9-3-4-12(23-2)11(18)7-9/h3-4,7,15,20H,5-6,8H2,1-2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,23,16,17,4,3,20,24,15,5,19,18,6,9,13,10,8,21,12,14,2,11,22,7/rA:24cCNCCCCSCCCONCNCCCCCCClOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8s13;s13;s15;d16;s17;d18;d15s19;s19;s18;s22;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18ClN3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.66329 |
Area: | 537.553 |
Solvation: | -3.77554 |
Coulombic: | -46.2746 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 363.863 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.84 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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