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Chemical ID: 7315388
Chemical ID:
7315388
Name [?]:
2-(2-cyanophenoxy)-N-(methylcarbamoyl)propanamide
SMILES [?]:
CC(C(=O)NC(=O)NC)Oc1ccccc1C#N
InChi [?]:
InChI=1/C12H13N3O3/c1-8(11(16)15-12(17)14-2)18-10-6-4-3-5-9(10)7-13/h3-6,8H,1-2H3,(H2,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,9,14,13,15,12,17,2,16,11,3,6,18,8,5,4,7,10/rA:18cCCCONCONCOCCCCCCCN/rB:s1;s2;d3;s3;s5;d6;s6;s8;s2;s10;s11;d12;s13;d14;d11s15;s16;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.95546 |
Area: | 446.565 |
Solvation: | -6.20866 |
Coulombic: | -51.7388 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 247.25 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.45 |
LogP (Chemaxon): | 0.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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