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Chemical ID: 6550215

c1ccc(cc1)C(=O)NCCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

Chemical ID:

6550215

Name [?]:

[4-(3-benzamidopropanoylaminoiminomethyl)phenyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)NCCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

InChi [?]:

InChI=1/C24H21N3O4/c28-22(15-16-25-23(29)19-7-3-1-4-8-19)27-26-17-18-11-13-21(14-12-18)31-24(30)20-9-5-2-6-10-20/h1-14,17H,15-16H2,(H,25,29)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,29,2,6,28,30,3,5,27,31,18,22,19,21,11,10,16,17,4,26,20,12,7,24,9,15,14,13,8,25,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31nCCCCCCCONCCCONNCCCCCCCOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9214
Area:	692.342
Solvation:	-5.38713
Coulombic:	-61.2423

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	415.441
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.83
LogP (Chemaxon):	3.58

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value