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Chemical ID: 7975284

Chemical ID:

7975284

Name [?]:

7-hydroxy-4-(3-hydroxy-4-methoxy-phenyl)-chroman-2-one

SMILES [?]:

COc1ccc(cc1O)[C@@H]2CC(=O)Oc3c2ccc(c3)O

InChi [?]:

InChI=1/C16H14O5/c1-20-14-5-2-9(6-13(14)18)12-8-16(19)21-15-7-10(17)3-4-11(12)15/h2-7,12,17-18H,8H2,1H3/t12-/m0/s1

InChi Info:

AuxInfo=1/0/N:1,5,18,17,4,7,20,11,6,19,16,10,8,3,15,12,21,9,13,2,14/it:im/rA:21cCOCCCCCCOCCCOOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;d12;s12;s14;s10s15;d16;s17;d18;d15s19;s19;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.6475,-.3822,-1.1337;1.1369,.5766,-2.0062;1.7932,.1906,-3.16;1.9625,-1.1513,-3.4467;1.4763,-2.1129,-2.5807;.8229,-1.7327,-1.4194;.3444,-2.6775,-.5662;2.6782,-1.5666,-4.7061;4.1082,-1.0192,-4.6818;4.6655,-1.1187,-6.0882;5.6809,-1.728,-6.3283;3.9669,-.4907,-7.0586;2.6059,-.5278,-7.009;1.9381,-1.0264,-5.9032;.5523,-1.0387,-5.8864;-.1641,-.5636,-6.9663;.5025,-.0687,-8.078;1.8877,-.0508,-8.0978;-.2007,.3973,-9.1434;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄O₅
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	5.51823
Area:	460.305
Solvation:	-5.98939
Coulombic:	-55.9425

Bond Count [?]

All:	37
Single:	30
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	286.279
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.65
LogP (Chemaxon):	2.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value