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Chemical ID: 6835230

Chemical ID:

6835230

Name [?]:

7-(3,4-dimethoxyphenyl)-4-propyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

CCCn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC

InChi [?]:

InChI=1/C17H18N2O3S/c1-4-7-19-10-18-16-15(17(19)20)12(9-23-16)11-5-6-13(21-2)14(8-11)22-3/h5-6,8-10H,4,7H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,23,21,2,15,16,3,19,12,5,14,11,17,18,8,7,9,6,4,10,22,20,13/rA:23nCCCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;s4s8;d9;s8;d11;s7s12;s11;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₂O₃S
All Atoms:	41
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.63613
Area:	516.014
Solvation:	-5.26422
Coulombic:	-36.4785

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	330.402
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.39
LogP (Chemaxon):	2.95

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