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Chemical ID: 6403912

c1ccc(c(c1)C(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)O

Chemical ID:

6403912

Name [?]:

[3-[(2-hydroxybenzoyl)aminoiminomethyl]phenyl] 4-chloro-3-nitro-benzoate

SMILES [?]:

c1ccc(c(c1)C(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)O

InChi [?]:

InChI=1/C21H14ClN3O6/c22-17-9-8-14(11-18(17)25(29)30)21(28)31-15-5-3-4-13(10-15)12-23-24-20(27)16-6-1-2-7-19(16)26/h1-12,26H,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,14,13,15,6,3,22,23,17,26,11,12,21,16,5,24,25,4,7,19,30,10,9,27,31,8,20,28,29,18/E:(29,30)/CRV:25.5/rA:31nCCCCCCCONNCCCCCCCOCOCCCCCCN+OO-ClO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄ClN₃O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	4.99675
Area:	656.166
Solvation:	-11.4074
Coulombic:	-64.3696

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.805
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.91
LogP (Chemaxon):	5.31

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