ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7218725

Chemical ID:

7218725

Name [?]:

N-cyclopropyl-5-(2-thienyl)isoxazole-3-carboxamide

SMILES [?]:

c1cc(sc1)c2cc(no2)C(=O)NC3CC3

InChi [?]:

InChI=1/C11H10N2O2S/c14-11(12-7-3-4-7)8-6-9(15-13-8)10-2-1-5-16-10/h1-2,5-7H,3-4H2,(H,12,14)

InChi Info:

AuxInfo=1/1/N:1,2,15,16,5,7,14,8,6,3,11,13,9,12,10,4/E:(3,4)/rA:16nCCCSCCCCNOCONCCC/rB:s1;d2;s3;d1s4;s3;d6;s7;d8;s6s9;s8;d11;s11;s13;s14;s14s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₂O₂S
All Atoms:	26
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.62843
Area:	425.824
Solvation:	-2.01717
Coulombic:	-27.6999

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	234.275
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.59
LogP (Chemaxon):	1.11

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value