Chemical ID: 7214818

CCOC(=O)c1c(c2c3nc(nn3cnc2s1)C(C)(C)n4cc(cn4)[N+](=O)[O-])C
Chemical ID:
7214818
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)C(C)(C)n4cc(cn4)[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H17N7O4S/c1-5-28-15(25)12-9(2)11-13-20-16(21-22(13)8-18-14(11)29-12)17(3,4)23-7-10(6-19-23)24(26)27/h6-8H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,19,20,2,24,22,14,7,23,8,6,9,16,4,11,18,15,25,10,12,13,21,26,5,27,28,3,17/E:(3,4)(26,27)/CRV:24.5/rA:29nCCOCOCCCCNCNNCNCSCCCNCCCNN+OO-C/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;s18;s18;s21;d22;s23;s21d24;s23;d26;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17N7O4S
All Atoms:46
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:6.97835
Area:619.42
Solvation:-8.50714
Coulombic:-53.4306
Bond Count [?]
All:32
Single:23
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:415.428
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.74
LogP (Chemaxon):3.34

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Descriptor Annotations

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