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Chemical ID: 6807079
Chemical ID:
6807079
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-4-(8-methyl-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-butanamide
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H22N2O5/c1-14-4-6-17-16(9-14)23(21(25)12-26-17)8-2-3-20(24)22-11-15-5-7-18-19(10-15)28-13-27-18/h4-7,9-10H,2-3,8,11-13H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,14,15,3,21,4,22,13,7,25,19,11,27,2,20,6,5,23,24,16,9,18,8,17,10,12,28,26/rA:28nCCCCCCCNCOCOCCCCONCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O5 |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.77999 |
Area: | 616.418 |
Solvation: | -5.63046 |
Coulombic: | -61.2773 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.41 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.39 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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