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Chemical ID: 7322930
Chemical ID:
7322930
Name [?]:
2-(4-bromophenyl)sulfanyl-N-(1-cyano-1-cyclopropyl-ethyl)-acetamide
SMILES [?]:
CC(C#N)(C1CC1)NC(=O)CSc2ccc(cc2)Br
InChi [?]:
InChI=1/C14H15BrN2OS/c1-14(9-16,10-2-3-10)17-13(18)8-19-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,6,7,15,17,14,18,11,3,5,16,13,9,2,19,4,8,10,12/E:(2,3)(4,5)(6,7)/rA:19cCCCNCCCNCOCSCCCCCCBr/rB:s1;s2;t3;s2;s5;s5s6;s2;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15BrN2OS |
All Atoms: | 34 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.19952 |
Area: | 494.964 |
Solvation: | -3.17457 |
Coulombic: | -25.0777 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.91 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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