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Chemical ID: 4620683

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc4c(c3)OCCO4

Chemical ID:

4620683

Name [?]:

[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonylaminoiminomethyl)phenyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C23H18N2O5/c26-22(18-8-11-20-21(14-18)29-13-12-28-20)25-24-15-16-6-9-19(10-7-16)30-23(27)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,14,22,11,15,23,29,28,26,16,13,4,21,10,24,25,19,7,17,18,20,8,30,27,9/E:(2,3)(4,5)(6,7)(9,10)/rA:30nCCCCCCCOOCCCCCCCNNCOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s28;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈N₂O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2707
Area:	631.514
Solvation:	-5.51715
Coulombic:	-56.4714

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	402.4
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.12
LogP (Chemaxon):	3.79

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value