Chemical ID: 6381070

c1cc(ccc1C#N)Oc2ccc(cc2)NC(=O)C=CC(=O)O
Chemical ID:
6381070
Name [?]:
4-[4-(4-cyanophenoxy)phenyl]amino-4-oxo-but-2-enoic acid
SMILES [?]:
c1cc(ccc1C#N)Oc2ccc(cc2)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C17H12N2O4/c18-11-12-1-5-14(6-2-12)23-15-7-3-13(4-8-15)19-16(20)9-10-17(21)22/h1-10H,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,12,14,2,4,11,15,19,20,7,6,13,3,10,17,21,8,16,18,22,23,9/E:(1,2)(3,4)(5,6)(7,8)(21,22)/rA:23nCCCCCCCNOCCCCCCNCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;w19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12N2O4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:7.80819
Area:518.374
Solvation:-5.15117
Coulombic:-56.6271
Bond Count [?]
All:24
Single:14
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:308.288
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:2.14
LogP (Chemaxon):2.83

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