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Chemical ID: 4867361

Cn1c(=O)c2ccccc2c(n1)c3ccc(c(c3)[N+](=O)[O-])N(C)CCO

Chemical ID:

4867361

Name [?]:

4-[4-(2-hydroxyethyl-methyl-amino)-3-nitro-phenyl]-2-methyl-phthalazin-1-one

SMILES [?]:

Cn1c(=O)c2ccccc2c(n1)c3ccc(c(c3)[N+](=O)[O-])N(C)CCO

InChi [?]:

InChI=1/C18H18N4O4/c1-20(9-10-23)15-8-7-12(11-16(15)22(25)26)17-13-5-3-4-6-14(13)18(24)21(2)19-17/h3-8,11,23H,9-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:23,1,8,7,9,6,14,15,24,25,18,13,10,5,16,17,11,3,12,22,2,19,26,4,20,21/E:(25,26)/CRV:22.5/rA:26cCNCOCCCCCCCNCCCCCCN+OO-NCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s2d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₄
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	1.79973
Area:	540.43
Solvation:	-11.711
Coulombic:	-47.738

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	354.36
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.99
LogP (Chemaxon):	2.67

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