Chemical ID: 4145455

c1ccc(cc1)CN(Cc2ccccc2)C(=O)C=CC(=O)O
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

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Descriptor Annotations

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