Chemical ID: 4089641

c1ccc(cc1)COc2ccc(cc2)NC(=O)C(=O)NN=Cc3ccc(cc3)C(=O)O
Chemical ID:
4089641
Name [?]:
4-[[(4-benzyloxyphenyl)carbamoylformyl]aminoiminomethyl]benzoic acid
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)NC(=O)C(=O)NN=Cc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C23H19N3O5/c27-21(22(28)26-24-14-16-6-8-18(9-7-16)23(29)30)25-19-10-12-20(13-11-19)31-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,25,27)(H,26,28)(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,24,28,25,27,11,13,10,14,22,7,23,4,26,12,9,16,18,29,21,15,20,17,19,30,31,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(29,30)/rA:31nCCCCCCCOCCCCCCNCOCONNCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H19N3O5
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.5462
Area:670.864
Solvation:-5.22544
Coulombic:-80.6247
Bond Count [?]
All:33
Single:20
Double:13
Rotors:10
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:417.414
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:4.26
LogP (Chemaxon):4.02

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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