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Chemical ID: 6767958
Chemical ID:
6767958
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-4-(1-methylindol-3-yl)-butanamide
SMILES [?]:
Cn1cc(c2c1cccc2)CCCC(=O)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H22N2O3/c1-23-13-16(17-6-2-3-7-18(17)23)5-4-8-21(24)22-12-15-9-10-19-20(11-15)26-14-25-19/h2-3,6-7,9-11,13H,4-5,8,12,14H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,9,8,12,11,10,7,13,19,20,23,17,3,25,18,4,5,6,21,22,14,16,2,15,26,24/rA:26nCNCCCCCCCCCCCCONCCCCCCCOCO/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s4;s11;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3 |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3911 |
Area: | 592.925 |
Solvation: | -4.43202 |
Coulombic: | -43.2702 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.411 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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