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Chemical ID: 5326991
Chemical ID:
5326991
Name [?]:
None
SMILES [?]:
CCOC(=O)C12CC1C(=NO)c3ccccc3O2
InChi [?]:
InChI=1/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,13,16,7,12,8,17,9,4,6,10,5,11,3,18/rA:18cCCOCOCCCCNOCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s6s7;s8;w9;s10;s9;s12;d13;s14;d15;d12s16;s6s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.44215 |
Area: | 430.134 |
Solvation: | -3.31121 |
Coulombic: | -41.2432 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.57 |
LogP (Chemaxon): | 1.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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