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Chemical ID: 5845819
Chemical ID:
5845819
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-4-oxo-4-pyrrolidin-1-yl-butanamide
SMILES [?]:
c1cc2c(cc1CNC(=O)CCC(=O)N3CCCC3)OCO2
InChi [?]:
InChI=1/C16H20N2O4/c19-15(5-6-16(20)18-7-1-2-8-18)17-10-12-3-4-13-14(9-12)22-11-21-13/h3-4,9H,1-2,5-8,10-11H2,(H,17,19)
InChi Info:
AuxInfo=1/1/N:17,18,1,2,11,12,16,19,5,7,21,6,3,4,9,13,8,15,10,14,22,20/E:(1,2)(7,8)/rA:22nCCCCCCCNCOCCCONCCCCOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;s15s18;s4;s20;s3s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.7582 |
Area: | 526.102 |
Solvation: | -4.39435 |
Coulombic: | -51.4226 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 304.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.99 |
LogP (Chemaxon): | 0.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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