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Chemical ID: 4740629
Chemical ID:
4740629
Name [?]:
3-[(2-oxoazepan-3-yl)aminomethylene]pentane-2,4-dione
SMILES [?]:
CC(=O)C(=CNC1CCCCNC1=O)C(=O)C
InChi [?]:
InChI=1/C12H18N2O3/c1-8(15)10(9(2)16)7-14-11-5-3-4-6-13-12(11)17/h7,11,14H,3-6H2,1-2H3,(H,13,17)
InChi Info:
AuxInfo=1/1/N:1,17,9,10,8,11,5,2,15,4,7,13,12,6,3,16,14/E:(1,2)(8,9)(15,16)/rA:17cCCOCCNCCCCCNCOCOC/rB:s1;d2;s2;d4;s5;s6;s7;s8;s9;s10;s11;s7s12;d13;s4;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.89668 |
Area: | 426.424 |
Solvation: | -4.76392 |
Coulombic: | -45.4978 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 238.283 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.49 |
LogP (Chemaxon): | 0.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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