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Chemical ID: 5845758
Chemical ID:
5845758
Name [?]:
N'-(tetrahydrofuran-2-ylmethyl)-N-(2-thienylmethyl)butanediamide
SMILES [?]:
c1cc(sc1)CNC(=O)CCC(=O)NCC2CCCO2
InChi [?]:
InChI=1/C14H20N2O3S/c17-13(15-9-11-3-1-7-19-11)5-6-14(18)16-10-12-4-2-8-20-12/h2,4,8,11H,1,3,5-7,9-10H2,(H,15,17)(H,16,18)
InChi Info:
AuxInfo=1/1/N:18,1,17,2,11,10,19,5,15,6,16,3,12,8,14,7,13,9,20,4/rA:20cCCCSCCNCOCCCONCCCCCO/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;d12;s12;s14;s15;s16;s17;s18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N2O3S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.1333 |
Area: | 532.563 |
Solvation: | -4.18077 |
Coulombic: | -48.3941 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 296.386 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.0 |
LogP (Chemaxon): | -0.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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