Chemical ID: 7975965

COc1ccccc1Oc2ccc(cc2)\C=C(\C#N)/C(=O)O
Chemical ID:
7975965
Name [?]:
2-cyano-3-[4-(2-methoxyphenoxy)phenyl]-prop-2-enoic acid
SMILES [?]:
COc1ccccc1Oc2ccc(cc2)\C=C(\C#N)/C(=O)O
InChi [?]:
InChI=1/C17H13NO4/c1-21-15-4-2-3-5-16(15)22-14-8-6-12(7-9-14)10-13(11-18)17(19)20/h2-10H,1H3,(H,19,20)/b13-10-
InChi Info:
AuxInfo=1/1/N:1,5,6,4,7,12,14,11,15,16,18,13,17,10,3,8,20,19,21,22,2,9/E:(6,7)(8,9)(19,20)/rA:22nCOCCCCCCOCCCCCCCCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;t18;s17;d20;s20;/rC:-2.4774,1.0384,-1.9487;-1.5594,-.0519,-1.8457;-2.1995,-1.1514,-2.3257;-3.4995,-1.0487,-2.7943;-4.1489,-2.1674,-3.282;-3.5044,-3.3905,-3.3033;-2.2078,-3.5003,-2.8371;-1.5485,-2.3813,-2.3529;-.2729,-2.4873,-1.8943;.0958,-3.7824,-2.0571;.5989,-4.211,-3.2818;.9719,-5.5138,-3.4518;.8471,-6.4205,-2.3887;.3393,-5.9824,-1.1566;-.025,-4.6759,-.997;1.2446,-7.8183,-2.5646;2.4557,-8.1223,-3.1497;2.7588,-9.4756,-3.5066;2.9993,-10.5491,-3.7897;3.4353,-7.0574,-3.407;3.2384,-5.9351,-2.9833;4.5524,-7.3253,-4.1129;

Chemical Details

Atom Count
Formula:C17H13NO4
All Atoms:35
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:6.98126
Area:492.571
Solvation:-5.33302
Coulombic:-45.9715
Bond Count [?]
All:36
Single:27
Double:8
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:295.289
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.26
LogP (Chemaxon):3.18

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