Chemical ID: 6118738

CN1C(=N)C(=NNc2cccc(c2)C(=O)O)C(=N1)c3ccc(cc3)OC
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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Descriptor Annotations

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