Chemical ID: 7165789

Cc1c(sc2c1c3nc(nn3cn2)COc4ccc(cc4)[N+](=O)[O-])C
Chemical ID:
7165789
Name [?]:
None
SMILES [?]:
Cc1c(sc2c1c3nc(nn3cn2)COc4ccc(cc4)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H13N5O3S/c1-9-10(2)25-16-14(9)15-18-13(19-20(15)8-17-16)7-24-12-5-3-11(4-6-12)21(22)23/h3-6,8H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,18,20,17,21,14,12,2,3,19,16,9,6,7,5,13,8,10,11,22,23,24,15,4/E:(3,4)(5,6)(22,23)/CRV:21.5/rA:25nCCCSCCCNCNNCNCOCCCCCCN+OO-C/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;d9;s7s10;s11;s5d12;s9;s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13N5O3S
All Atoms:38
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:5.10574
Area:552.403
Solvation:-8.70434
Coulombic:-35.7771
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:355.372
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.03
LogP (Chemaxon):4.43

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Descriptor Annotations

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