Chemical ID: 7658250

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCn3cc(cn3)[N+](=O)[O-])SC1)C(=O)O
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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