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Chemical ID: 7221705
Chemical ID:
7221705
Name [?]:
None
SMILES [?]:
CCC(c1nc2c3ccccc3ncn2n1)n4c(cc(n4)[N+](=O)[O-])C
InChi [?]:
InChI=1/C16H15N7O2/c1-3-13(22-10(2)8-14(19-22)23(24)25)15-18-16-11-6-4-5-7-12(11)17-9-21(16)20-15/h4-9,13H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,9,10,8,11,19,14,18,7,12,3,20,4,6,13,5,21,16,15,17,22,23,24/E:(24,25)/CRV:23.5/rA:25cCCCCNCCCCCCCNCNNNCCCNN+OO-C/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;d13;s6s14;d4s15;s3;s17;d18;s19;s17d20;s20;d22;s22;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N7O2 |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.13038 |
Area: | 539.482 |
Solvation: | -8.35667 |
Coulombic: | -37.403 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.79 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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