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Chemical ID: 7723999
Chemical ID:
7723999
Name [?]:
None
SMILES [?]:
CC(C)C(=O)N=c1n(c2c(s1)cccc2Cl)CC#C
InChi [?]:
InChI=1/C14H13ClN2OS/c1-4-8-17-12-10(15)6-5-7-11(12)19-14(17)16-13(18)9(2)3/h1,5-7,9H,8H2,2-3H3
InChi Info:
AuxInfo=1/0/N:19,1,3,18,13,14,12,17,2,15,10,9,4,7,16,6,8,5,11/E:(2,3)/rA:19nCCCCONCNCCSCCCCClCCC/rB:s1;s2;s2;d4;s4;w6;s7;s8;s9;s7s10;d10;s12;d13;d9s14;s15;s8;s17;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13ClN2OS |
All Atoms: | 32 |
Heavy Atoms: | 19 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.66829 |
Area: | 463.969 |
Solvation: | -1.93095 |
Coulombic: | -26.5045 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.57 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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