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Chemical ID: 7221408
Chemical ID:
7221408
Name [?]:
None
SMILES [?]:
CC(C)(c1nc2c3ccccc3ncn2n1)n4cc(cn4)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13N7O2/c1-15(2,21-8-10(7-17-21)22(23)24)14-18-13-11-5-3-4-6-12(11)16-9-20(13)19-14/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,9,10,8,11,20,18,14,19,7,12,6,4,2,13,21,5,16,15,17,22,23,24/E:(1,2)(23,24)/CRV:22.5/rA:24nCCCCNCCCCCCCNCNNNCCCNN+OO-/rB:s1;s2;s2;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;d13;s6s14;d4s15;s2;s17;d18;s19;s17d20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N7O2 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.88822 |
Area: | 506.057 |
Solvation: | -7.76321 |
Coulombic: | -34.7692 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.3 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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