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Chemical ID: 6123756

Chemical ID:

6123756

Name [?]:

7-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]chromen-2-one

SMILES [?]:

c1ccc(cc1)c2nnc(s2)Oc3ccc4ccc(=O)oc4c3

InChi [?]:

InChI=1/C17H10N2O3S/c20-15-9-7-11-6-8-13(10-14(11)22-15)21-17-19-18-16(23-17)12-4-2-1-3-5-12/h1-10H

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,15,17,14,18,23,16,4,13,22,19,7,10,8,9,20,12,21,11/E:(2,3)(4,5)/rA:23nCCCCCCCNNCSOCCCCCCCOOCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;s12;s13;d14;s15;s16;d17;s18;d19;s19;d16s21;d13s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₀N₂O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.85361
Area:	507.009
Solvation:	-2.82162
Coulombic:	-34.7602

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	322.339
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.44
LogP (Chemaxon):	3.76

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