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Chemical ID: 7222178

CCCc1ccc(cc1)OCc2ccc(o2)c3nc4c5c(c(sc5ncn4n3)C)C

Chemical ID:

7222178

Name [?]:

None

SMILES [?]:

CCCc1ccc(cc1)OCc2ccc(o2)c3nc4c5c(c(sc5ncn4n3)C)C

InChi [?]:

InChI=1/C23H22N4O2S/c1-4-5-16-6-8-17(9-7-16)28-12-18-10-11-19(29-18)21-25-22-20-14(2)15(3)30-23(20)24-13-27(22)26-21/h6-11,13H,4-5,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,30,29,2,3,5,9,6,8,13,14,11,26,21,22,4,7,12,15,20,17,19,24,25,18,28,27,10,16,23/E:(6,7)(8,9)/rA:30nCCCCCCCCCOCCCCCOCNCCCCSCNCNNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;s20;d21;s22;d20s23;s24;d25;s19s26;d17s27;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₂S
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9647
Area:	667.854
Solvation:	-3.73168
Coulombic:	-35.2784

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	418.513
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.38
LogP (Chemaxon):	5.59

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value