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Chemical ID: 6933678
Chemical ID:
6933678
Name [?]:
N-(3-chloro-4-cyano-phenyl)-4-diethylamino-benzamide
SMILES [?]:
CCN(CC)c1ccc(cc1)C(=O)Nc2ccc(c(c2)Cl)C#N
InChi [?]:
InChI=1/C18H18ClN3O/c1-3-22(4-2)16-9-6-13(7-10-16)18(23)21-15-8-5-14(12-20)17(19)11-15/h5-11H,3-4H2,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,17,8,10,16,7,11,20,22,9,18,15,6,19,12,21,23,14,3,13/E:(1,2)(3,4)(6,7)(9,10)/rA:23nCCNCCCCCCCCCONCCCCCCClCN/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s18;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClN3O |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3161 |
Area: | 555.196 |
Solvation: | -2.56384 |
Coulombic: | -31.9091 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.808 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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