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Chemical ID: 5518842

COc1ccccc1C2C3=C(CCCC3=O)Nc4n2nc(n4)SCc5cccc6c5cccc6

Chemical ID:

5518842

Name [?]:

None

SMILES [?]:

COc1ccccc1C2C3=C(CCCC3=O)Nc4n2nc(n4)SCc5cccc6c5cccc6

InChi [?]:

InChI=1/C27H24N4O2S/c1-33-23-15-5-4-12-20(23)25-24-21(13-7-14-22(24)32)28-26-29-27(30-31(25)26)34-16-18-10-6-9-17-8-2-3-11-19(17)18/h2-6,8-12,15,25H,7,13-14,16H2,1H3,(H,28,29,30)

InChi Info:

AuxInfo=1/1/N:1,33,32,6,5,27,13,34,28,26,31,7,12,14,4,24,29,25,30,8,11,15,3,10,9,18,21,17,22,20,19,16,2,23/rA:34cCOCCCCCCCCCCCCCONCNNCNSCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;s13;s10s14;d15;s11;s17;s9s18;s19;d20;d18s21;s21;s23;s24;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₄O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2621
Area:	671.852
Solvation:	-4.53419
Coulombic:	-42.5972

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	468.571
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.22
LogP (Chemaxon):	5.49

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