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Chemical ID: 4759794
Chemical ID:
4759794
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)CC3C2N=C(O3)CC4=NC5c6ccccc6CC5O4
InChi [?]:
InChI=1/C21H18N2O2/c1-3-7-14-12(5-1)9-16-20(14)22-18(24-16)11-19-23-21-15-8-4-2-6-13(15)10-17(21)25-19/h1-8,16-17,20-21H,9-11H2
InChi Info:
AuxInfo=1/0/N:1,20,2,19,6,21,3,18,7,23,13,5,22,4,17,8,24,11,14,9,16,10,15,12,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:25cCCCCCCCCCNCOCCNCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s9;d10;s8s11;s11;s13;d14;s15;s16;s17;d18;s19;d20;d17s21;s22;s16s23;s14s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.36442 |
Area: | 515.01 |
Solvation: | -3.51083 |
Coulombic: | -29.8177 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 330.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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