ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6835066

Chemical ID:

6835066

Name [?]:

None

SMILES [?]:

CCOC(=O)c1c(c2c3nnc(n3cnc2s1)c4ccco4)C

InChi [?]:

InChI=1/C15H12N4O3S/c1-3-21-15(20)11-8(2)10-13-18-17-12(9-5-4-6-22-9)19(13)7-16-14(10)23-11/h4-7H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,2,20,19,21,14,7,18,8,6,12,9,16,4,15,11,10,13,5,3,22,17/rA:23nCCOCOCCCCNNCNCNCSCCCCOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s12;d18;s19;d20;s18s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₄O₃S
All Atoms:	35
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.002
Area:	507.049
Solvation:	-2.67423
Coulombic:	-44.1059

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.347
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.67
LogP (Chemaxon):	1.54

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