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Chemical ID: 3927847
Chemical ID:
3927847
Name [?]:
10-[(4-chlorophenyl)methyl]-8,8-dimethyl-3-pyrrolidin-1-ylcarbonyl-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CC1(C(=O)N(c2cc(ccc2O1)C(=O)N3CCCC3)Cc4ccc(cc4)Cl)C
InChi [?]:
InChI=1/C22H23ClN2O3/c1-22(2)21(27)25(14-15-5-8-17(23)9-6-15)18-13-16(7-10-19(18)28-22)20(26)24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,17,18,22,26,9,23,25,10,16,19,7,20,21,8,24,6,11,13,3,2,27,15,5,14,4,12/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:28nCCCONCCCCCCOCONCCCCCCCCCCCClC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s11;s8;d13;s13;s15;s16;s17;s15s18;s5;s20;s21;d22;s23;d24;d21s25;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5482 |
Area: | 592.82 |
Solvation: | -3.27231 |
Coulombic: | -44.6756 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.882 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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