Chemical ID: 7214670

CC1CCc2c(sc3c2c4nc(nn4cn3)Cn5cc(c(n5)OC)[N+](=O)[O-])C1
Chemical ID:
7214670
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c4nc(nn4cn3)Cn5cc(c(n5)OC)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C17H17N7O3S/c1-9-3-4-10-12(5-9)28-17-14(10)15-19-13(20-23(15)8-18-17)7-22-6-11(24(25)26)16(21-22)27-2/h6,8-9H,3-5,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,3,4,28,19,17,15,2,5,20,6,12,9,10,21,8,16,11,13,22,18,14,25,26,27,23,7/E:(25,26)/CRV:24.5/rA:28cCCCCCCSCCCNCNNCNCNCCCNOCN+OO-C/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s11;d12;s10s13;s14;s8d15;s12;s17;s18;d19;s20;s18d21;s21;s23;s20;d25;s25;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17N7O3S
All Atoms:45
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:5.14649
Area:591.684
Solvation:-9.64561
Coulombic:-43.43
Bond Count [?]
All:32
Single:24
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:399.428
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.14
LogP (Chemaxon):4.09

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Descriptor Annotations

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