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Chemical ID: 5452817
Chemical ID:
5452817
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(2-thienylmethylamino)propanamide
SMILES [?]:
CC(C(=O)NCc1ccc2c(c1)OCO2)NCc3cccs3
InChi [?]:
InChI=1/C16H18N2O3S/c1-11(17-9-13-3-2-6-22-13)16(19)18-8-12-4-5-14-15(7-12)21-10-20-14/h2-7,11,17H,8-10H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,20,19,8,9,21,12,6,17,14,2,7,18,10,11,3,16,5,4,15,13,22/rA:22cCCCONCCCCCCCOCONCCCCCS/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10s14;s2;s16;s17;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.11208 |
Area: | 543.295 |
Solvation: | -4.47029 |
Coulombic: | -47.0124 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 318.392 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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