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Chemical ID: 6661145
Chemical ID:
6661145
Name [?]:
2-methyl-3-(3-nitrophenyl)-prop-2-enoic acid
SMILES [?]:
CC(=Cc1cccc(c1)[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C10H9NO4/c1-7(10(12)13)5-8-3-2-4-9(6-8)11(14)15/h2-6H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,3,9,2,4,8,13,10,14,15,11,12/E:(12,13)(14,15)/CRV:11.5/rA:15nCCCCCCCCCN+OO-COO/rB:s1;w2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;s2;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9NO4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.4644 |
Area: | 383.631 |
Solvation: | -7.12637 |
Coulombic: | -39.7667 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 207.183 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.82 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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