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Chemical ID: 7967541
Chemical ID:
7967541
Name [?]:
1-(5-ethyl-2-hydroxy-3-nitro-phenyl)propan-1-one
SMILES [?]:
CCc1cc(c(c(c1)[N+](=O)[O-])O)C(=O)CC
InChi [?]:
InChI=1/C11H13NO4/c1-3-7-5-8(10(13)4-2)11(14)9(6-7)12(15)16/h5-6,14H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,15,4,8,3,5,7,13,6,9,14,12,10,11/E:(15,16)/CRV:12.5/rA:16nCCCCCCCCN+OO-OCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s6;s5;d13;s13;s15;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;-1.4117,-.5257,.0127;-2.045,-.7639,1.2122;-3.3582,-1.2484,1.2234;-4.0189,-1.4875,.0069;-3.3636,-1.2412,-1.1898;-2.0699,-.7578,-1.1845;-4.0538,-1.4909,-2.4751;-3.479,-1.2748,-3.527;-5.1965,-1.9124,-2.4809;-5.2909,-1.9572,.0032;-4.0402,-1.5054,2.4976;-5.1781,-1.9252,2.5025;-3.3264,-1.2476,3.7996;-4.2532,-1.5944,4.9665;
Chemical Details
Atom Count
Formula: | C11H17NO |
All Atoms: | 29 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.215086 |
Area: | 397.673 |
Solvation: | -9.72674 |
Coulombic: | -32.9695 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 223.225 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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