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Chemical ID: 6278125
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.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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