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Chemical ID: 4415920

CCOC(=O)c1c(nc(s1)NC(=O)COC(=O)c2c3ccccc3nc4c2CCC4)C

Chemical ID:

4415920

Name [?]:

None

SMILES [?]:

CCOC(=O)c1c(nc(s1)NC(=O)COC(=O)c2c3ccccc3nc4c2CCC4)C

InChi [?]:

InChI=1/C22H21N3O5S/c1-3-29-21(28)19-12(2)23-22(31-19)25-17(26)11-30-20(27)18-13-7-4-5-9-15(13)24-16-10-6-8-14(16)18/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,23,25,26)

InChi Info:

AuxInfo=1/1/N:1,31,2,21,22,29,20,28,23,30,14,7,19,27,24,26,12,18,6,16,4,9,8,25,11,13,17,5,3,15,10/rA:31nCCOCOCCNCSNCOCOCOCCCCCCCNCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s11;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;d25;d18s26;s27;s28;s26s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1422
Area:	674.941
Solvation:	-4.73133
Coulombic:	-69.7642

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.485
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.22
LogP (Chemaxon):	2.59

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