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Chemical ID: 6933687
Chemical ID:
6933687
Name [?]:
3-bromo-N-(3-chloro-4-cyano-phenyl)-propanamide
SMILES [?]:
c1cc(c(cc1NC(=O)CCBr)Cl)C#N
InChi [?]:
InChI=1/C10H8BrClN2O/c11-4-3-10(15)14-8-2-1-7(6-13)9(12)5-8/h1-2,5H,3-4H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:2,1,10,11,5,14,3,6,4,8,12,13,15,7,9/rA:15nCCCCCCNCOCCBrClCN/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s4;s3;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8BrClN2O |
All Atoms: | 23 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.24038 |
Area: | 423.552 |
Solvation: | -2.34843 |
Coulombic: | -22.9699 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 287.54 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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