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Chemical ID: 5973266
Chemical ID:
5973266
Name [?]:
5-[(4-pyrrolidin-1-ylcarbonylphenyl)methyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)N4CCCC4
InChi [?]:
InChI=1/C20H20N2O3/c23-19-14-25-18-6-2-1-5-17(18)22(19)13-15-7-9-16(10-8-15)20(24)21-11-3-4-12-21/h1-2,5-10H,3-4,11-14H2
InChi Info:
AuxInfo=1/0/N:1,2,23,24,6,3,14,18,15,17,22,25,12,10,13,16,5,4,8,19,21,7,9,20,11/E:(3,4)(7,8)(9,10)(11,12)/rA:25nCCCCCCNCOCOCCCCCCCCONCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41082 |
Area: | 525.927 |
Solvation: | -3.73737 |
Coulombic: | -43.4366 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.384 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.56 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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