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Chemical ID: 5482917

c1ccc(cc1)c2nc(cs2)COC(=O)c3c4ccccc4nc5c3CCC5=Cc6ccc(cc6)O

Chemical ID:

5482917

Name [?]:

None

SMILES [?]:

c1ccc(cc1)c2nc(cs2)COC(=O)c3c4ccccc4nc5c3CCC5=Cc6ccc(cc6)O

InChi [?]:

InChI=1/C30H22N2O3S/c33-23-13-10-19(11-14-23)16-21-12-15-25-27(24-8-4-5-9-26(24)32-28(21)25)30(34)35-17-22-18-36-29(31-22)20-6-2-1-3-7-20/h1-11,13-14,16,18,33H,12,15,17H2

InChi Info:

AuxInfo=1/0/N:1,2,6,19,20,3,5,18,21,31,35,27,32,34,26,29,12,10,30,4,28,9,33,17,25,22,16,24,7,14,8,23,36,15,13,11/E:(2,3)(6,7)(10,11)(13,14)/rA:36nCCCCCCCNCCSCOCOCCCCCCCNCCCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s9;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;d23;d16s24;s25;s26;s24s27;w28;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₂N₂O₃S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.7448
Area:	726.478
Solvation:	-3.41711
Coulombic:	-51.1062

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	490.573
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.92
LogP (Chemaxon):	6.7

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