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Chemical ID: 5268715

CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(cc5)C(=O)OC

Chemical ID:

5268715

Name [?]:

None

SMILES [?]:

CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(cc5)C(=O)OC

InChi [?]:

InChI=1/C23H16ClN3O5S/c1-3-16-25-26-23(33-16)27-18(11-4-6-12(7-5-11)22(30)31-2)17-19(28)14-10-13(24)8-9-15(14)32-20(17)21(27)29/h4-10,18H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,2,25,29,26,28,16,17,14,24,27,15,13,18,3,10,9,11,20,21,30,6,23,4,5,8,12,22,31,32,19,7/E:(4,5)(6,7)/rA:33cCCCNNCSNCCCOCCCCCCOCCOClCCCCCCCOOC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s27;d30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆ClN₃O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8075
Area:	688.59
Solvation:	-4.40727
Coulombic:	-58.7394

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	481.909
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.31
LogP (Chemaxon):	3.24

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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