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Chemical ID: 6645855

c1cc(ccc1C=NNC(=O)c2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc(cc3)Cl

Chemical ID:

6645855

Name [?]:

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

SMILES [?]:

c1cc(ccc1C=NNC(=O)c2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc(cc3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,5,25,29,13,17,26,28,14,16,2,4,7,6,12,24,27,15,3,10,22,30,8,9,18,11,23,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:25.5/rA:30nCCCCCCCNNCOCCCCCCN+OO-OCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s3;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.54494
Area:	657.25
Solvation:	-9.88632
Coulombic:	-51.3872

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