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Chemical ID: 4145455
Chemical ID:
4145455
Name [?]:
4-dibenzylamino-4-oxo-but-2-enoic acid
SMILES [?]:
c1ccc(cc1)CN(Cc2ccccc2)C(=O)C=CC(=O)O
InChi [?]:
InChI=1/C18H17NO3/c20-17(11-12-18(21)22)19(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,13,2,6,12,14,3,5,11,15,18,19,7,9,4,10,16,20,8,17,21,22/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(21,22)/rA:22nCCCCCCCNCCCCCCCCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;w18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.15632 |
Area: | 490.283 |
Solvation: | -4.10075 |
Coulombic: | -44.7552 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 295.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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