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Chemical ID: 4562335
Chemical ID:
4562335
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)c(ncn3)NCc4ccccc4OC
InChi [?]:
InChI=1/C19H18N4O2/c1-24-13-7-8-15-14(9-13)17-18(23-15)19(22-11-21-17)20-10-12-5-3-4-6-16(12)25-2/h3-9,11,23H,10H2,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,20,21,19,22,4,5,8,17,14,18,3,7,6,23,9,10,12,16,15,13,11,2,24/rA:25nCOCCCCCCCCNCNCNNCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6s10;d10;s12;d13;d9s14;s12;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05193 |
Area: | 546.236 |
Solvation: | -4.60395 |
Coulombic: | -49.3713 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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