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Chemical ID: 4083913
Chemical ID:
4083913
Name [?]:
4-[[(2-methoxyphenyl)carbamoylformyl]aminoiminomethyl]benzoic acid
SMILES [?]:
COc1ccccc1NC(=O)C(=O)NN=Cc2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C17H15N3O5/c1-25-14-5-3-2-4-13(14)19-15(21)16(22)20-18-10-11-6-8-12(9-7-11)17(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,18,22,19,21,16,17,20,8,3,10,12,23,15,9,14,11,13,24,25,2/E:(6,7)(8,9)(23,24)/rA:25nCOCCCCCCNCOCONNCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17974 |
Area: | 555.823 |
Solvation: | -4.71583 |
Coulombic: | -79.6 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 341.318 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.56 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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