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Chemical ID: 6747482

CC1=C(C(NC(=O)N1)c2ccc(c(c2)[N+](=O)[O-])[O-])C(=O)OC3CCCCC3

Chemical ID:

6747482

Name [?]:

4-(5-cyclohexoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-nitro-phenolate

SMILES [?]:

CC1=C(C(NC(=O)N1)c2ccc(c(c2)[N+](=O)[O-])[O-])C(=O)OC3CCCCC3

InChi [?]:

InChI=1/C18H21N3O6/c1-10-15(17(23)27-12-5-3-2-4-6-12)16(20-18(24)19-10)11-7-8-14(22)13(9-11)21(25)26/h7-9,12,16,22H,2-6H2,1H3,(H2,19,20,24)/p-1

InChi Info:

AuxInfo=1/1/N:1,25,24,26,23,27,10,11,14,2,9,22,13,12,3,4,19,6,8,5,15,18,20,7,16,17,21/E:(3,4)(5,6)(25,26)/CRV:21.5/rA:27cCCCCNCONCCCCCCN+OO-O-COOCCCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s4;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;s3;d19;s19;s21;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₃O_6-
All Atoms:	47
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	-37.1733
Area:	534.772
Solvation:	-50.5426
Coulombic:	-51.1275

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	374.368
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.75
LogP (Chemaxon):	1.48

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

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Chemical Mix	Source	External ID	Descriptor	Value