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Chemical ID: 4040433
Chemical ID:
4040433
Name [?]:
2-morpholinosulfonylbenzonitrile
SMILES [?]:
c1ccc(c(c1)C#N)S(=O)(=O)N2CCOCC2
InChi [?]:
InChI=1/C11H12N2O3S/c12-9-10-3-1-2-4-11(10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,13,17,14,16,7,5,4,8,12,10,11,15,9/E:(5,6)(7,8)(14,15)/CRV:17.6/rA:17nCCCCCCCNSOONCCOCC/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;d9;d9;s9;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12N2O3S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.58492 |
Area: | 394.294 |
Solvation: | -3.27244 |
Coulombic: | -18.8981 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 252.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.43 |
LogP (Chemaxon): | 0.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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