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Chemical ID: 3997916
Chemical ID:
3997916
Name [?]:
N-(2-chloroacetyl)-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)NC(=O)CCl
InChi [?]:
InChI=1/C13H16ClNO2/c1-13(2,3)10-6-4-9(5-7-10)12(17)15-11(16)8-14/h4-7H,8H2,1-3H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,6,10,16,8,5,14,11,2,17,13,15,12/E:(1,2,3)(4,5)(6,7)/rA:17nCCCCCCCCCCCONCOCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16ClNO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.87302 |
Area: | 447.018 |
Solvation: | -4.30243 |
Coulombic: | -28.9556 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 253.724 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.93 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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