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Chemical ID: 4514684
Chemical ID:
4514684
Name [?]:
1,3-bis(3-amidinophenyl)urea
SMILES [?]:
c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(=N)N)C(=N)N
InChi [?]:
InChI=1/C15H16N6O/c16-13(17)9-3-1-5-11(7-9)20-15(22)21-12-6-2-4-10(8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,13,2,14,6,12,4,16,3,15,5,11,20,17,8,21,22,18,19,7,10,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)/gE:(1,2)/rA:22nCCCCCCNCONCCCCCCCNNCNN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;w17;s17;s3;w20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N6O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.88294 |
Area: | 503.186 |
Solvation: | -3.69671 |
Coulombic: | -89.8359 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.327 |
H-Bond Donors: | 8 |
H-Bond Acceptors: | 7 |
XLogP: | 1.7 |
LogP (Chemaxon): | -0.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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