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Chemical ID: 6118738
Chemical ID:
6118738
Name [?]:
3-[5-imino-3-(4-methoxyphenyl)-1-methyl-pyrazol-4-ylidene]aminoaminobenzoic acid
SMILES [?]:
CN1C(=N)C(=NNc2cccc(c2)C(=O)O)C(=N1)c3ccc(cc3)OC
InChi [?]:
InChI=1/C18H17N5O3/c1-23-17(19)16(15(22-23)11-6-8-14(26-2)9-7-11)21-20-13-5-3-4-12(10-13)18(24)25/h3-10,19-20H,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,26,10,11,9,20,24,21,23,13,19,12,8,22,17,5,3,14,4,7,6,18,2,15,16,25/E:(6,7)(8,9)(24,25)/rA:26nCNCNCNNCCCCCCCOOCNCCCCCCOC/rB:s1;s2;w3;s3;w5;s6;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s5;s2d17;s17;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93389 |
Area: | 573.293 |
Solvation: | -4.39842 |
Coulombic: | -63.8004 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.359 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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