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Chemical ID: 6718474

Chemical ID:

6718474

Name [?]:

methyl 4-[(4-amino-6-ethylamino-1,3,5-triazin-2-yl)sulfanyl]benzoate

SMILES [?]:

CCNc1nc(nc(n1)Sc2ccc(cc2)C(=O)OC)N

InChi [?]:

InChI=1/C13H15N5O2S/c1-3-15-12-16-11(14)17-13(18-12)21-9-6-4-8(5-7-9)10(19)20-2/h4-7H,3H2,1-2H3,(H3,14,15,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,20,2,13,15,12,16,14,11,17,6,4,8,21,3,5,7,9,18,19,10/E:(4,5)(6,7)/rA:21nCCNCNCNCNSCCCCCCCOOCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₅O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8222
Area:	517.464
Solvation:	-2.11438
Coulombic:	-68.9765

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	305.357
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.83
LogP (Chemaxon):	2.81

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value