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Chemical ID: 4559166
Chemical ID:
4559166
Name [?]:
(4-methyl-2-oxo-chromen-7-yl) 4-guanidinobenzoate
SMILES [?]:
Cc1cc(=O)oc2c1ccc(c2)OC(=O)c3ccc(cc3)NC(=N)N
InChi [?]:
InChI=1/C18H15N3O4/c1-10-8-16(22)25-15-9-13(6-7-14(10)15)24-17(23)11-2-4-12(5-3-11)21-18(19)20/h2-9H,1H3,(H4,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,21,18,20,10,9,3,12,2,16,19,11,8,7,4,14,23,24,25,22,5,15,13,6/E:(2,3)(4,5)(19,20)/rA:25nCCCCOOCCCCCCOCOCCCCCCNCNN/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;w23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86409 |
Area: | 545.711 |
Solvation: | -3.7787 |
Coulombic: | -76.9691 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.33 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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