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Chemical ID: 5538310
Chemical ID:
5538310
Name [?]:
2-[(3-nitrophenyl)methylene]propanedioic acid
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C=C(C(=O)O)C(=O)O
InChi [?]:
InChI=1/C10H7NO6/c12-9(13)8(10(14)15)5-6-2-1-3-7(4-6)11(16)17/h1-5H,(H,12,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,10,3,5,11,12,15,7,13,14,16,17,8,9/E:(9,10)(12,13,14,15)(16,17)/gE:(1,2)/CRV:11.5/rA:17nCCCCCCN+OO-CCCOOCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;d12;s12;s11;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7NO6 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.79236 |
Area: | 396.902 |
Solvation: | -8.1302 |
Coulombic: | -65.4976 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 237.166 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.79 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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