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Chemical ID: 6889769
Chemical ID:
6889769
Name [?]:
None
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C3=C(CCCC3=O)Nc4n2nnn4
InChi [?]:
InChI=1/C19H23N5O3/c1-3-4-10-27-15-9-8-12(11-16(15)26-2)18-17-13(6-5-7-14(17)25)20-19-21-22-23-24(18)19/h8-9,11,18H,3-7,10H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,13,2,3,18,17,19,8,7,4,10,9,16,20,6,11,15,14,23,22,27,26,25,24,21,12,5/rA:27cCCCCOCCCCCCOCCCCCCCCONCNNNN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;s17;s18;s15s19;d20;s16;s22;s14s23;s24;d25;d23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N5O3 |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.47853 |
Area: | 569.113 |
Solvation: | -5.7493 |
Coulombic: | -39.4673 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.72 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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