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Chemical ID: 6644016

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6644016

Name [?]:

[4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H15N3O5/c25-20(16-8-10-18(11-9-16)24(27)28)23-22-14-15-6-12-19(13-7-15)29-21(26)17-4-2-1-3-5-17/h1-14H,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,14,22,26,23,25,11,15,16,13,21,4,24,10,19,7,17,18,27,20,8,28,29,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(27,28)/CRV:24.5/rA:29nCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/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;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅N₃O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.82279
Area:	624.601
Solvation:	-9.79224
Coulombic:	-51.6318

Bond Count [?]

All:	31
Single:	18
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	389.361
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.26
LogP (Chemaxon):	4.43

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