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Chemical ID: 7263310
Chemical ID:
7263310
Name [?]:
N-(5-chloro-2-pyrrolidin-1-yl-phenyl)-4-cyano-benzamide
SMILES [?]:
c1cc(ccc1C#N)C(=O)Nc2cc(ccc2N3CCCC3)Cl
InChi [?]:
InChI=1/C18H16ClN3O/c19-15-7-8-17(22-9-1-2-10-22)16(11-15)21-18(23)14-5-3-13(12-20)4-6-14/h3-8,11H,1-2,9-10H2,(H,21,23)
InChi Info:
AuxInfo=1/1/N:20,21,1,5,2,4,15,16,19,22,13,7,6,3,14,12,17,9,23,8,11,18,10/E:(1,2)(3,4)(5,6)(9,10)/rA:23nCCCCCCCNCONCCCCCCNCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s20;s18s21;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3O |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0677 |
Area: | 539.147 |
Solvation: | -2.41094 |
Coulombic: | -32.7339 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.792 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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