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Chemical ID: 7658250
Chemical ID:
7658250
Name [?]:
None
SMILES [?]:
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCn3cc(cn3)[N+](=O)[O-])SC1)C(=O)O
InChi [?]:
InChI=1/C17H19N5O8S/c1-9(23)30-7-10-8-31-16-13(15(25)21(16)14(10)17(26)27)19-12(24)3-2-4-20-6-11(5-18-20)22(28)29/h5-6,13,16H,2-4,7-8H2,1H3,(H,19,24)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,22,20,5,28,2,6,21,14,10,7,11,9,29,23,13,19,8,24,3,15,12,30,31,25,26,4,27/E:(26,27)(28,29)/CRV:22.5/rA:31cCCOOCCCNCCCONCOCCCNCCCNN+OO-SCCOO/rB:s1;d2;s2;s4;s5;d6;s7;s8;s9;s8s10;d11;s10;s13;d14;s14;s16;s17;s18;s19;d20;s21;s19d22;s21;d24;s24;s9;s6s27;s7;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N5O8S |
All Atoms: | 50 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 4.82153 |
Area: | 682.051 |
Solvation: | -12.2298 |
Coulombic: | -96.484 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 11 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | -0.12 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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