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Chemical ID: 6042058
Chemical ID:
6042058
Name [?]:
8-methyl-5-(3-pyrrolidin-1-ylcarbonylpropyl)-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCCC3
InChi [?]:
InChI=1/C17H22N2O3/c1-13-6-7-15-14(11-13)19(17(21)12-22-15)10-4-5-16(20)18-8-2-3-9-18/h6-7,11H,2-5,8-10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,21,14,15,3,4,19,22,13,7,11,2,6,5,16,9,18,8,17,10,12/E:(2,3)(8,9)/rA:22nCCCCCCCNCOCOCCCCONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.82805 |
Area: | 513.769 |
Solvation: | -4.01618 |
Coulombic: | -39.7607 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.368 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.57 |
LogP (Chemaxon): | 0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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