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Chemical ID: 6621293

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc4c(c3)OCO4)Cl

Chemical ID:

6621293

Name [?]:

[4-(benzo[1,3]dioxol-5-ylcarbonylaminoiminomethyl)phenyl] 2-chlorobenzoate

SMILES [?]:

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc4c(c3)OCO4)Cl

InChi [?]:

InChI=1/C22H15ClN2O5/c23-18-4-2-1-3-17(18)22(27)30-16-8-5-14(6-9-16)12-24-25-21(26)15-7-10-19-20(11-15)29-13-28-19/h1-12H,13H2,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,12,14,22,11,15,23,26,16,28,13,21,10,5,4,24,25,19,7,30,17,18,20,8,29,27,9/E:(5,6)(8,9)/rA:30nCCCCCCCOOCCCCCCCNNCOCCCCCCOCOCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅ClN₂O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2353
Area:	635.731
Solvation:	-5.65803
Coulombic:	-55.8696

Bond Count [?]

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

Chemical Properties

Molecular Weight:	422.818
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.87
LogP (Chemaxon):	4.67

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

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

Chemical Mix	Source	External ID	Descriptor	Value