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Chemical ID: 4677812
Chemical ID:
4677812
Name [?]:
1-(4-chlorophenoxy)-3-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzoimidazol-1-yl]-propan-2-ol
SMILES [?]:
c1ccc2c(c1)n(c(=N)n2CC(COc3ccc(cc3)Cl)O)CCN4CCCC4
InChi [?]:
InChI=1/C22H27ClN4O2/c23-17-7-9-19(10-8-17)29-16-18(28)15-27-21-6-2-1-5-20(21)26(22(27)24)14-13-25-11-3-4-12-25/h1-2,5-10,18,24,28H,3-4,11-16H2
InChi Info:
AuxInfo=1/0/N:1,2,27,28,6,3,17,19,16,20,26,29,24,23,11,13,18,12,15,5,4,8,21,9,25,7,10,22,14/E:(3,4)(7,8)(9,10)(11,12)/rA:29cCCCCCCNCNNCCCOCCCCCCClOCCNCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;w8;s4s8;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s7;s23;s24;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27ClN4O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7788 |
Area: | 655.868 |
Solvation: | -5.61785 |
Coulombic: | -54.7942 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.928 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.79 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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