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Chemical ID: 7723874
Chemical ID:
7723874
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1)OC)C(=O)N=c2n(c3c(s2)cccc3Cl)CC#C
InChi [?]:
InChI=1/C19H15ClN2O3S/c1-4-8-22-17-15(20)6-5-7-16(17)26-19(22)21-18(23)12-9-13(24-2)11-14(10-12)25-3/h1,5-7,9-11H,8H2,2-3H3
InChi Info:
AuxInfo=1/0/N:26,1,10,25,20,21,19,24,4,6,8,5,3,7,22,17,16,11,14,23,13,15,12,2,9,18/E:(2,3)(9,10)(13,14)(24,25)/rA:26nCOCCCCCCOCCONCNCCSCCCCClCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;w13;s14;s15;s16;s14s17;d17;s19;d20;d16s21;s22;s15;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClN2O3S |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.77054 |
Area: | 573.061 |
Solvation: | -4.55597 |
Coulombic: | -40.8968 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.57 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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