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Chemical ID: 6416702
Chemical ID:
6416702
Name [?]:
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
Cc1c(c(n(n1)C)C)CNC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C15H17N3O3/c1-9-12(10(2)18(3)17-9)7-16-15(19)11-4-5-13-14(6-11)21-8-20-13/h4-6H,7-8H2,1-3H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,8,7,14,15,18,9,20,2,4,13,3,16,17,11,10,6,5,12,21,19/rA:21nCCCCNNCCCNCOCCCCCCOCO/rB:s1;s2;d3;s4;d2s5;s5;s4;s3;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.9311 |
Area: | 491.053 |
Solvation: | -4.34523 |
Coulombic: | -40.2858 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.77 |
LogP (Chemaxon): | 0.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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