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Chemical ID: 6725949
Chemical ID:
6725949
Name [?]:
(2-benzoyl-4-chloro-phenyl)carbamoylmethyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CC(=O)Nc1ccc(cc1C(=O)c2ccccc2)Cl
InChi [?]:
InChI=1/C19H21ClN2O2/c1-3-22(4-2)13-18(23)21-17-11-10-15(20)12-16(17)19(24)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,21,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,21,20,22,19,23,12,11,14,6,18,13,15,10,7,16,24,9,3,8,17/E:(1,2)(3,4)(6,7)(8,9)/rA:24nCCN+CCCCONCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22ClN2O2+ |
All Atoms: | 46 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.6784 |
Area: | 566.187 |
Solvation: | -32.8331 |
Coulombic: | 0.387642 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 345.843 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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