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Chemical ID: 6009957
Chemical ID:
6009957
Name [?]:
N-(isoxazol-3-ylcarbamoylmethyl)-N-(2-pyrrolidin-1-ylethyl)benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
c1cc2c(cc1C(=O)N(CCN3CCCC3)CC(=O)Nc4ccon4)OCO2
InChi [?]:
InChI=1/C19H22N4O5/c24-18(20-17-5-10-28-21-17)12-23(9-8-22-6-1-2-7-22)19(25)14-3-4-15-16(11-14)27-13-26-15/h3-5,10-11H,1-2,6-9,12-13H2,(H,20,21,24)
InChi Info:
AuxInfo=1/1/N:14,15,1,2,22,13,16,11,10,23,5,17,27,6,3,4,21,18,7,20,25,12,9,19,8,28,26,24/E:(1,2)(6,7)/rA:28nCCCCCCCONCCNCCCCCCONCCCONOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s14;s12s15;s9;s17;d18;s18;s20;s21;d22;s23;d21s24;s4;s26;s3s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N4O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.38094 |
Area: | 590.857 |
Solvation: | -6.39048 |
Coulombic: | -60.4562 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.47 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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