ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6875151

Chemical ID:

6875151

Name [?]:

None

SMILES [?]:

Cc1c(sc2c1c3nnc(n3cn2)c4ccc(cc4)Cl)C

InChi [?]:

InChI=1/C15H11ClN4S/c1-8-9(2)21-15-12(8)14-19-18-13(20(14)7-17-15)10-3-5-11(16)6-4-10/h3-7H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,15,19,16,18,12,2,3,14,17,6,10,7,5,20,13,9,8,11,4/E:(3,4)(5,6)/rA:21nCCCSCCCNNCNCNCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;d9;s7s10;s11;s5d12;s10;s14;d15;s16;d17;d14s18;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁ClN₄S
All Atoms:	32
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4889
Area:	480.867
Solvation:	-1.53277
Coulombic:	-18.3296

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	314.793
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	4.5
LogP (Chemaxon):	3.47

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