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Chemical ID: 5845760
Chemical ID:
5845760
Name [?]:
N-(2-thienylmethyl)butanediamide
SMILES [?]:
c1cc(sc1)CNC(=O)CCC(=O)N
InChi [?]:
InChI=1/C9H12N2O2S/c10-8(12)3-4-9(13)11-6-7-2-1-5-14-7/h1-2,5H,3-4,6H2,(H2,10,12)(H,11,13)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,5,6,3,12,8,14,7,13,9,4/rA:14nCCCSCCNCOCCCON/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12N2O2S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.38751 |
Area: | 408.464 |
Solvation: | -2.8241 |
Coulombic: | -44.7456 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 212.27 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | -0.88 |
LogP (Chemaxon): | -0.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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