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Chemical ID: 6187603
Chemical ID:
6187603
Name [?]:
2-[(4-chlorophenyl)methyl]-5-(pyrrolidin-1-ylcarbonylmethoxy)-3,4-dihydroisoquinolin-1-one
SMILES [?]:
c1cc2c(c(c1)OCC(=O)N3CCCC3)CCN(C2=O)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H23ClN2O3/c23-17-8-6-16(7-9-17)14-25-13-10-18-19(22(25)27)4-3-5-20(18)28-15-21(26)24-11-1-2-12-24/h3-9H,1-2,10-15H2
InChi Info:
AuxInfo=1/0/N:13,14,1,2,6,23,27,24,26,16,12,15,17,21,8,22,25,4,3,5,9,19,28,11,18,10,20,7/E:(1,2)(6,7)(8,9)(11,12)/rA:28nCCCCCCOCCONCCCCCCNCOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s12;s13;s11s14;s4;s16;s17;s3s18;d19;s18;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8162 |
Area: | 620.076 |
Solvation: | -4.68566 |
Coulombic: | -42.5079 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.882 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.48 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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