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Chemical ID: 6650386

c1cc(cc(c1)[N+](=O)[O-])C(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

Chemical ID:

6650386

Name [?]:

[4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 3-chlorobenzoate

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C21H14ClN3O5/c22-17-5-1-4-16(11-17)21(27)30-19-9-7-14(8-10-19)13-23-24-20(26)15-3-2-6-18(12-15)25(28)29/h1-13H,(H,24,26)

InChi Info:

AuxInfo=1/1/N:26,1,2,25,27,6,16,20,17,19,29,4,14,15,3,24,28,5,18,10,22,30,13,12,7,11,23,8,9,21/E:(7,8)(9,10)(28,29)/CRV:25.5/rA:30nCCCCCCN+OO-CONNCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄ClN₃O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.95679
Area:	659.084
Solvation:	-9.5203
Coulombic:	-51.3234

Bond Count [?]

All:	32
Single:	19
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	423.806
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.89
LogP (Chemaxon):	4.94

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