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Chemical ID: 6416299
Chemical ID:
6416299
Name [?]:
4-[[3-(3-carboxyprop-2-enoylaminomethyl)phenyl]methylamino]-4-oxo-but-2-enoic acid
SMILES [?]:
c1cc(cc(c1)CNC(=O)C=CC(=O)O)CNC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,11,21,12,4,16,7,3,5,18,9,22,13,17,8,19,10,23,24,14,15/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/gE:(1,2)(3,4)/rA:24nCCCCCCCNCOCCCOOCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;w11;s12;d13;s13;s3;s16;s17;d18;s18;w20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49716 |
Area: | 567.193 |
Solvation: | -6.68266 |
Coulombic: | -92.8426 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 332.308 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 0.15 |
LogP (Chemaxon): | 0.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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