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Chemical ID: 7165789
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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