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Chemical ID: 6393093
Chemical ID:
6393093
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-3-nitrido-propanamide
SMILES [?]:
c1cc2c(cc1CNC(=O)CC#N)OCO2
InChi [?]:
InChI=1/C11H10N2O3/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9/h1-2,5H,3,6-7H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,11,12,5,7,15,6,3,4,9,13,8,10,16,14/rA:16nCCCCCCCNCOCCNOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;t12;s4;s14;s3s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.55081 |
Area: | 410.102 |
Solvation: | -4.70173 |
Coulombic: | -37.6683 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 218.209 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.07 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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