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Chemical ID: 4732984
Chemical ID:
4732984
Name [?]:
3-[4-(2-methoxyethoxy)-3-nitro-phenyl]prop-2-enoic acid
SMILES [?]:
COCCOc1ccc(cc1[N+](=O)[O-])C=CC(=O)O
InChi [?]:
InChI=1/C12H13NO6/c1-18-6-7-19-11-4-2-9(3-5-12(14)15)8-10(11)13(16)17/h2-5,8H,6-7H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,8,15,7,16,3,4,10,9,11,6,17,12,18,19,13,14,2,5/E:(14,15)(16,17)/CRV:13.5/rA:19nCOCCOCCCCCCN+OO-CCCOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s9;w15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO6 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.2801 |
Area: | 452.116 |
Solvation: | -12.583 |
Coulombic: | -50.8829 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 267.235 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.4 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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