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Chemical ID: 6794241
Chemical ID:
6794241
Name [?]:
None
SMILES [?]:
c1cc(ccc1C(=O)Cn2cnc3c(c2=O)c4c(s3)CCCC4)Cl
InChi [?]:
InChI=1/C18H15ClN2O2S/c19-12-7-5-11(6-8-12)14(22)9-21-10-20-17-16(18(21)23)13-3-1-2-4-15(13)24-17/h5-8,10H,1-4,9H2
InChi Info:
AuxInfo=1/0/N:22,21,23,20,1,5,2,4,9,11,6,3,17,7,18,14,13,15,24,12,10,8,16,19/E:(5,6)(7,8)/rA:24nCCCCCCCOCNCNCCCOCCSCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s20;s21;s17s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN2O2S |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3209 |
Area: | 539.593 |
Solvation: | -3.16897 |
Coulombic: | -31.0106 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 358.843 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.51 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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