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Chemical ID: 6138763

Chemical ID:

6138763

Name [?]:

methyl 4-[(7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)oxy]benzoate

SMILES [?]:

Cc1c(sc2c1c(ncn2)Oc3ccc(cc3)C(=O)OC)C

InChi [?]:

InChI=1/C16H14N2O3S/c1-9-10(2)22-15-13(9)14(17-8-18-15)21-12-6-4-11(5-7-12)16(19)20-3/h4-8H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,21,14,16,13,17,9,2,3,15,12,6,7,5,18,8,10,19,20,11,4/E:(4,5)(6,7)/rA:22nCCCSCCCNCNOCCCCCCCOOCC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s7;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₂O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1226
Area:	501.172
Solvation:	-2.40674
Coulombic:	-40.0587

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	314.36
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.73
LogP (Chemaxon):	3.53

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