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Chemical ID: 6351934
Chemical ID:
6351934
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-4-chloro-butanamide
SMILES [?]:
c1cc2c(cc1CNC(=O)CCCCl)OCO2
InChi [?]:
InChI=1/C12H14ClNO3/c13-5-1-2-12(15)14-7-9-3-4-10-11(6-9)17-8-16-10/h3-4,6H,1-2,5,7-8H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:12,11,1,2,13,5,7,16,6,3,4,9,14,8,10,17,15/rA:17nCCCCCCCNCOCCCClOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s13;s4;s15;s3s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14ClNO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.6243 |
Area: | 458.474 |
Solvation: | -3.83755 |
Coulombic: | -36.885 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 255.697 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.13 |
LogP (Chemaxon): | 1.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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