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Chemical ID: 4830349
Chemical ID:
4830349
Name [?]:
None
SMILES [?]:
COc1cc(ccc1O)C=NNC(=O)c2c3c([nH]n2)-c4ccccc4CC3
InChi [?]:
InChI=1/C20H18N4O3/c1-27-17-10-12(6-9-16(17)25)11-21-24-20(26)19-15-8-7-13-4-2-3-5-14(13)18(15)22-23-19/h2-6,9-11,25H,7-8H2,1H3,(H,22,23)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,6,26,27,7,4,10,5,25,20,16,8,3,17,15,13,11,18,19,12,9,14,2/rA:27nCOCCCCCCOCNNCOCCCNNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;s12;d13;s13;s15;d16;s17;d15s18;s17;s20;d21;s22;d23;d20s24;s25;s16s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N4O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61396 |
Area: | 566.713 |
Solvation: | -5.55386 |
Coulombic: | -53.8479 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.382 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.18 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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