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Chemical ID: 4153017
Chemical ID:
4153017
Name [?]:
methyl 3-(3-hydroxyquinoxalin-2-yl)propanoate
SMILES [?]:
COC(=O)CCc1c(nc2ccccc2n1)O
InChi [?]:
InChI=1/C12H12N2O3/c1-17-11(15)7-6-10-12(16)14-9-5-3-2-4-8(9)13-10/h2-5H,6-7H2,1H3,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,13,12,14,11,6,5,15,10,7,3,8,16,9,4,17,2/rA:17nCOCOCCCCNCCCCCCNO/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s8;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21518 |
Area: | 415.45 |
Solvation: | -3.17108 |
Coulombic: | -45.7737 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 232.235 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.78 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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