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Chemical ID: 5892725
Chemical ID:
5892725
Name [?]:
3,4-dichloro-N-[3-(cyclopropylcarbamoyl)-4-pyrrolidin-1-yl-phenyl]-benzamide
SMILES [?]:
c1cc(c(cc1C(=O)Nc2ccc(c(c2)C(=O)NC3CC3)N4CCCC4)Cl)Cl
InChi [?]:
InChI=1/C21H21Cl2N3O2/c22-17-7-3-13(11-18(17)23)20(27)25-15-6-8-19(26-9-1-2-10-26)16(12-15)21(28)24-14-4-5-14/h3,6-8,11-12,14H,1-2,4-5,9-10H2,(H,24,28)(H,25,27)
InChi Info:
AuxInfo=1/1/N:24,25,1,20,21,11,2,12,23,26,5,15,6,19,10,14,3,4,13,7,16,28,27,18,9,22,8,17/E:(1,2)(4,5)(9,10)/rA:28nCCCCCCCONCCCCCCCONCCCNCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s18;s19;s19s20;s13;s22;s23;s24;s22s25;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21Cl2N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.032 |
Area: | 640.96 |
Solvation: | -3.99195 |
Coulombic: | -48.819 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.316 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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