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Chemical ID: 5920802
Chemical ID:
5920802
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-methoxyethyl)acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCOC)C(=O)C
InChi [?]:
InChI=1/C21H26N2O5S/c1-15-6-9-29-20(15)12-23(21(25)13-22(16(2)24)7-8-26-3)11-17-4-5-18-19(10-17)28-14-27-18/h4-6,9-10H,7-8,11-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,26,11,12,3,23,24,4,15,9,7,21,17,2,27,10,13,14,6,19,22,8,28,20,25,18,16,5/rA:29nCCCCSCCNCCCCCCCOCOCOCNCCOCCOC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s22;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.39557 |
Area: | 611.69 |
Solvation: | -7.89668 |
Coulombic: | -53.478 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.508 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.36 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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