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Chemical ID: 6278125

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc4c5ccccc5ccc4oc3=O)[N+](=O)[O-]

Chemical ID:

6278125

Name [?]:

None

SMILES [?]:

COC(=O)Cn1c2ccc(cc2sc1=NC(=O)c3cc4c5ccccc5ccc4oc3=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H15N3O7S/c1-33-21(28)12-26-18-8-7-14(27(31)32)10-20(18)35-24(26)25-22(29)17-11-16-15-5-3-2-4-13(15)6-9-19(16)34-23(17)30/h2-11H,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,24,23,25,22,27,9,8,28,11,19,5,26,10,21,20,18,7,29,12,3,16,31,14,15,6,33,4,17,32,34,35,2,30,13/E:(31,32)/CRV:27.5/rA:35nCOCOCNCCCCCCSCNCOCCCCCCCCCCCCOCON+OO-/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;d18;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;d20s28;s29;s18s30;d31;s10;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₅N₃O₇S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	5.50515
Area:	662.417
Solvation:	-11.0553
Coulombic:	-69.8452

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	489.458
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.25
LogP (Chemaxon):	5.22

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