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Chemical ID: 6398454
Chemical ID:
6398454
Name [?]:
N-benzo[1,3]dioxol-5-ylbutanamide
SMILES [?]:
CCCC(=O)Nc1ccc2c(c1)OCO2
InChi [?]:
InChI=1/C11H13NO3/c1-2-3-11(13)12-8-4-5-9-10(6-8)15-7-14-9/h4-6H,2-3,7H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,3,8,9,12,14,7,10,11,4,6,5,15,13/rA:15nCCCCONCCCCCCOCO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;s10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.26556 |
Area: | 384.792 |
Solvation: | -3.35422 |
Coulombic: | -35.754 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 207.226 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.86 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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