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Chemical ID: 7249713
Chemical ID:
7249713
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
SMILES [?]:
c1ccc2c(c1)c(c[nH]2)CCCC(=O)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H20N2O3/c23-20(22-11-14-8-9-18-19(10-14)25-13-24-18)7-3-4-15-12-21-17-6-2-1-5-16(15)17/h1-2,5-6,8-10,12,21H,3-4,7,11,13H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,6,3,12,18,19,22,16,8,24,17,7,5,4,20,21,13,9,15,14,25,23/rA:25nCCCCCCCCNCCCCONCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3 |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0476 |
Area: | 573.053 |
Solvation: | -4.27876 |
Coulombic: | -48.4936 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.3 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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