ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6731428

Chemical ID:

6731428

Name [?]:

10-ethyl-N-isopropyl-9-oxo-7-thia-10-azabicyclo[4.4.0]deca-2,4,11-triene-3-carboxamide

SMILES [?]:

CCN1c2cc(ccc2SCC1=O)C(=O)NC(C)C

InChi [?]:

InChI=1/C14H18N2O2S/c1-4-16-11-7-10(14(18)15-9(2)3)5-6-12(11)19-8-13(16)17/h5-7,9H,4,8H2,1-3H3,(H,15,18)

InChi Info:

AuxInfo=1/1/N:1,18,19,2,7,8,5,11,17,6,4,9,12,14,16,3,13,15,10/E:(2,3)/rA:19nCCNCCCCCCSCCOCONCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s3s11;d12;s6;d14;s14;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₂O₂S
All Atoms:	37
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.06075
Area:	462.463
Solvation:	-2.50083
Coulombic:	-38.1061

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	278.371
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.07
LogP (Chemaxon):	1.18

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